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116834-09-4 | 1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-(1H-pyrrol-1-yl)-
CAS No: 116834-09-4 Catalog No: AG000DA7 MDL No:MFCD01693538
Product Description
Catalog Number:
AG000DA7
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-(1H-pyrrol-1-yl)-
CAS Number:
116834-09-4
Molecular Formula:
C14H10ClN3O2
Molecular Weight:
287.7011
MDL Number:
MFCD01693538
IUPAC Name:
1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C14H10ClN3O2/c15-10-3-5-11(6-4-10)18-13(17-7-1-2-8-17)12(9-16-18)14(19)20/h1-9H,(H,19,20)
InChI Key:
HWWYVSVKEVBRET-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)n1ncc(c1n1cccc1)C(=O)O
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.046g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
287.703g/mol
Monoisotopic Mass:
287.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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