methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate

C21H21ClN2O2 — CID 54369353

IUPACmethyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(Cc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C21H21ClN2O2/c1-13-6-8-17(9-15(13)3)20-11-19(21(25)26-4)23-24(20)12-16-7-5-14(2)18(22)10-16/h5-11H,12H2,1-4H3
InChIKeyUSAYORNHPUGJPG-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.96
Rot. Bonds4

About methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate

methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate (PubChem CID 54369353) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
PubChem CID54369353
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Namemethyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(Cc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C21H21ClN2O2/c1-13-6-8-17(9-15(13)3)20-11-19(21(25)26-4)23-24(20)12-16-7-5-14(2)18(22)10-16/h5-11H,12H2,1-4H3
InChIKeyUSAYORNHPUGJPG-UHFFFAOYSA-N
XLogP4.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride
CID 67566503
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
CID 19587425
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 91103764
methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate
CID 140991418
1-[(4-chlorophenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 91871470
5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carbohydrazide
CID 91871518
methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate
CID 134587008
methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate
CID 1477228
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate
CID 19586972

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate (CID 54369353) is methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(C)c(C)c2)n(Cc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate?
The InChIKey is USAYORNHPUGJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-13-6-8-17(9-15(13)3)20-11-19(21(25)26-4)23-24(20)12-16-7-5-14(2)18(22)10-16/h5-11H,12H2,1-4H3.
What are the key properties of methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate?
methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 54369353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).