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

C21H22N2O3 — CID 91872022

IUPAC1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCOc1ccc(-n2nc(-c3ccc(CC(C)C)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C21H22N2O3/c1-14(2)12-15-4-6-16(7-5-15)19-13-20(21(24)25)23(22-19)17-8-10-18(26-3)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,24,25)
InChIKeyABXXSGPSFOOZLW-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.44
Rot. Bonds6

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

1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 91872022) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID91872022
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCOc1ccc(-n2nc(-c3ccc(CC(C)C)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C21H22N2O3/c1-14(2)12-15-4-6-16(7-5-15)19-13-20(21(24)25)23(22-19)17-8-10-18(26-3)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,24,25)
InChIKeyABXXSGPSFOOZLW-UHFFFAOYSA-N
XLogP4.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
3-(4-methoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 42755289
3-(4-methoxyphenyl)-1-phenyl-N-propan-2-ylpyrazole-5-carboxamide
CID 812061
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871386
1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 5094292
3-(4-methoxyphenyl)-1-phenylpyrazole-5-carboxamide
CID 10859327
N-(1,2-diphenylethyl)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 4273385
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812015
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-bis(4-methoxyphenyl)pyrazole-5-carboxamide
CID 5224331
3-amino-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 83864095
1-(4-chlorophenyl)-N,N-diethyl-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42755325

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (CID 91872022) is 1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is COc1ccc(-n2nc(-c3ccc(CC(C)C)cc3)cc2C(=O)O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is ABXXSGPSFOOZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)12-15-4-6-16(7-5-15)19-13-20(21(24)25)23(22-19)17-8-10-18(26-3)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,24,25).
What are the key properties of 1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 91872022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).