1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid

C20H19ClN2O2 — CID 5094292

IUPAC1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13(2)11-14-7-9-15(10-8-14)17-12-19(20(24)25)23(22-17)18-6-4-3-5-16(18)21/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeyMDMTUMZCDMTAPL-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.09
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid

1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 5094292) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID5094292
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13(2)11-14-7-9-15(10-8-14)17-12-19(20(24)25)23(22-17)18-6-4-3-5-16(18)21/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeyMDMTUMZCDMTAPL-UHFFFAOYSA-N
XLogP5.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 5007963
1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 91871393
1-(2-chlorophenyl)-N-(3-methylbutyl)-3-phenylpyrazole-5-carboxamide
CID 3565109
1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 91872022
3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
CID 171559503
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 7218983
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053631
N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3943939
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7249326
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 7249045
1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42758626
1-(2-chlorophenyl)-3-(4-nitrophenyl)-N,N-dipropylpyrazole-5-carboxamide
CID 4010733

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (CID 5094292) is 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is CC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is MDMTUMZCDMTAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-13(2)11-14-7-9-15(10-8-14)17-12-19(20(24)25)23(22-17)18-6-4-3-5-16(18)21/h3-10,12-13H,11H2,1-2H3,(H,24,25).
What are the key properties of 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 354.84 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 5094292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).