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

C21H22Cl2N2O2 — CID 67564941

IUPAC5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride
SMILESCc1ccc(C(C)c2c(C(=O)O)nn(C)c2-c2ccc(Cl)c(C)c2)cc1.Cl
InChIInChI=1S/C21H21ClN2O2.ClH/c1-12-5-7-15(8-6-12)14(3)18-19(21(25)26)23-24(4)20(18)16-9-10-17(22)13(2)11-16;/h5-11,14H,1-4H3,(H,25,26);1H
InChIKeyDYAMAXJUFHRLLP-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.63
Rot. Bonds4

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

5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride (PubChem CID 67564941) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride
PubChem CID67564941
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride
SMILESCc1ccc(C(C)c2c(C(=O)O)nn(C)c2-c2ccc(Cl)c(C)c2)cc1.Cl
InChIInChI=1S/C21H21ClN2O2.ClH/c1-12-5-7-15(8-6-12)14(3)18-19(21(25)26)23-24(4)20(18)16-9-10-17(22)13(2)11-16;/h5-11,14H,1-4H3,(H,25,26);1H
InChIKeyDYAMAXJUFHRLLP-UHFFFAOYSA-N
XLogP5.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride (CID 67564941) is 5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride is Cc1ccc(C(C)c2c(C(=O)O)nn(C)c2-c2ccc(Cl)c(C)c2)cc1.Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride?
The InChIKey is DYAMAXJUFHRLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2.ClH/c1-12-5-7-15(8-6-12)14(3)18-19(21(25)26)23-24(4)20(18)16-9-10-17(22)13(2)11-16;/h5-11,14H,1-4H3,(H,25,26);1H.
What are the key properties of 5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride?
5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride has a molecular weight of 405.33 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67564941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).