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786727-18-2 | 1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-iodo-
CAS No: 786727-18-2 Catalog No: AG005JX8 MDL No:
Product Description
Catalog Number:
AG005JX8
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-iodo-
CAS Number:
786727-18-2
Molecular Formula:
C10H6ClIN2O2
Molecular Weight:
348.5243
IUPAC Name:
1-(4-chlorophenyl)-5-iodopyrazole-4-carboxylic acid
InChI:
InChI=1S/C10H6ClIN2O2/c11-6-1-3-7(4-2-6)14-9(12)8(5-13-14)10(15)16/h1-5H,(H,15,16)
InChI Key:
ZCDGUBRILMNAQM-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)n1ncc(c1I)C(=O)O
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.916g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
348.524g/mol
Monoisotopic Mass:
347.916g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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