Cas no 685513-53-5 (1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-4-iodo-1-methyl-)
685513-53-5 structure
Product Name:1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-4-iodo-1-methyl-
CAS No:685513-53-5
MF:C9H13IN2O2
MW:308.116194486618
CID:4144203
PubChem ID:85966652
Update Time:2025-04-24
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-4-iodo-1-methyl- Chemical and Physical Properties
Names and Identifiers
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- 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-4-iodo-1-methyl-
- 3-(1,1-Dimethylethyl)-4-iodo-1-methyl-1H-pyrazole-5-carboxylic acid
- DTXSID101161234
- 685513-53-5
-
- Inchi： 1S/C9H13IN2O2/c1-9(2,3)7-5(10)6(8(13)14)12(4)11-7/h1-4H3,(H,13,14)
- InChI Key： OEEAUZBXVHEZIM-UHFFFAOYSA-N
- SMILES： N1(C)C(C(O)=O)=C(I)C(C(C)(C)C)=N1
Computed Properties
- Exact Mass: 308.00218Da
- Monoisotopic Mass: 308.00218Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 239
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.5
- Topological Polar Surface Area: 55.1?2
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-4-iodo-1-methyl- Related Literature
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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