1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride

C19H18Cl2N2O3 — CID 67566503

IUPAC1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride
SMILESCOc1ccc(-c2cc(C(=O)O)nn2Cc2ccc(C)c(Cl)c2)cc1.Cl
InChIInChI=1S/C19H17ClN2O3.ClH/c1-12-3-4-13(9-16(12)20)11-22-18(10-17(21-22)19(23)24)14-5-7-15(25-2)8-6-14;/h3-10H,11H2,1-2H3,(H,23,24);1H
InChIKeyOZZIFJOTFJIXGZ-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.69
Rot. Bonds5

About 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride

1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride (PubChem CID 67566503) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride
PubChem CID67566503
Molecular FormulaC19H18Cl2N2O3
Molecular Weight393.27 g/mol
Exact Mass392.07
IUPAC Name1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride
SMILESCOc1ccc(-c2cc(C(=O)O)nn2Cc2ccc(C)c(Cl)c2)cc1.Cl
InChIInChI=1S/C19H17ClN2O3.ClH/c1-12-3-4-13(9-16(12)20)11-22-18(10-17(21-22)19(23)24)14-5-7-15(25-2)8-6-14;/h3-10H,11H2,1-2H3,(H,23,24);1H
InChIKeyOZZIFJOTFJIXGZ-UHFFFAOYSA-N
XLogP4.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
CID 54369353
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1-[(4-chlorophenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 91871470
5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carbohydrazide
CID 91871518
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
5-(2,5-dimethoxyphenyl)-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid
CID 90279973
1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 82300416
1-ethyl-5-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 45037411
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride (CID 67566503) is 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride is COc1ccc(-c2cc(C(=O)O)nn2Cc2ccc(C)c(Cl)c2)cc1.Cl.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride?
The InChIKey is OZZIFJOTFJIXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3.ClH/c1-12-3-4-13(9-16(12)20)11-22-18(10-17(21-22)19(23)24)14-5-7-15(25-2)8-6-14;/h3-10H,11H2,1-2H3,(H,23,24);1H.
What are the key properties of 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride?
1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride has a molecular weight of 393.27 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67566503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).