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

C21H22N2O3 — CID 5007963

IUPAC1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCOc1ccccc1-n1nc(-c2ccc(CC(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C21H22N2O3/c1-14(2)12-15-8-10-16(11-9-15)17-13-19(21(24)25)23(22-17)18-6-4-5-7-20(18)26-3/h4-11,13-14H,12H2,1-3H3,(H,24,25)
InChIKeyBENGAPBKXOZBQN-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.44
Rot. Bonds6

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

1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 5007963) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID5007963
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCOc1ccccc1-n1nc(-c2ccc(CC(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C21H22N2O3/c1-14(2)12-15-8-10-16(11-9-15)17-13-19(21(24)25)23(22-17)18-6-4-5-7-20(18)26-3/h4-11,13-14H,12H2,1-3H3,(H,24,25)
InChIKeyBENGAPBKXOZBQN-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-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750186
TC Lpa5 4
CID 66552906
3-butyl-1-(4-methoxyphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971708
ethyl 5-(benzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 1251498
3-[1-(4-Methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
CID 10320262
2-(4-Methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10366068
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
3-[1-(4-Methoxy-phenyl)-5-p-tolyl-1h-pyrazol-3-yl]-2-m-tolyl-propionic acid
CID 22171037
5-(4-Ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127047005
1-(4-Phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
CID 127047006
4-[3-(2,4-Dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
CID 2084071
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (CID 5007963) is 1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is COc1ccccc1-n1nc(-c2ccc(CC(C)C)cc2)cc1C(=O)O.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is BENGAPBKXOZBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)12-15-8-10-16(11-9-15)17-13-19(21(24)25)23(22-17)18-6-4-5-7-20(18)26-3/h4-11,13-14H,12H2,1-3H3,(H,24,25).
What are the key properties of 1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
1-(2-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-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 5007963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).