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

C20H19ClN2O2 — CID 91871393

IUPAC1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13(2)10-14-6-8-15(9-7-14)18-12-19(20(24)25)23(22-18)17-5-3-4-16(21)11-17/h3-9,11-13H,10H2,1-2H3,(H,24,25)
InChIKeyAGHDGRLDUMSIFB-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.09
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 91871393) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID91871393
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13(2)10-14-6-8-15(9-7-14)18-12-19(20(24)25)23(22-18)17-5-3-4-16(21)11-17/h3-9,11-13H,10H2,1-2H3,(H,24,25)
InChIKeyAGHDGRLDUMSIFB-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-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 5094292
1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 91872022
1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 5007963
2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 75355715
1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 4687262
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
CID 42755212
3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 812159
1-(3-chlorophenyl)-N-(3-methoxypropyl)-3-phenylpyrazole-5-carboxamide
CID 4561302
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-propan-2-ylpyrazole-5-carboxamide
CID 42758823
3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
CID 171559503
1-(3-chlorophenyl)-3-(furan-2-yl)-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 771691
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 3945294

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (CID 91871393) is 1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is CC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is AGHDGRLDUMSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-13(2)10-14-6-8-15(9-7-14)18-12-19(20(24)25)23(22-18)17-5-3-4-16(21)11-17/h3-9,11-13H,10H2,1-2H3,(H,24,25).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
1-(3-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-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 91871393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).