1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid

C15H18N2O3 — CID 82306829

IUPAC1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C15H18N2O3/c1-10(2)13-8-14(15(18)19)17(16-13)9-11-4-6-12(20-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,18,19)
InChIKeyIWHCXNQKCZMNAQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.76
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid

1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 82306829) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID82306829
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C15H18N2O3/c1-10(2)13-8-14(15(18)19)17(16-13)9-11-4-6-12(20-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,18,19)
InChIKeyIWHCXNQKCZMNAQ-UHFFFAOYSA-N
XLogP2.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[[3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
CID 25241935
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
1-[(2,4-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306375
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 167348254
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-[(2,5-dichlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871347
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid (CID 82306829) is 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid is COc1ccc(Cn2nc(C(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is IWHCXNQKCZMNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2)13-8-14(15(18)19)17(16-13)9-11-4-6-12(20-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,18,19).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82306829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).