1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

C13H12ClN2O2- — CID 2451343

IUPAC1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)[O-]
InChIInChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,17,18)/p-1
InChIKeyQSWSBGHWRLNFEZ-UHFFFAOYSA-M
MW263.70 g/mol
LogP1.57
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2451343) has the molecular formula C13H12ClN2O2- and a molecular weight of 263.70 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2451343
Molecular FormulaC13H12ClN2O2-
Molecular Weight263.70 g/mol
Exact Mass263.06
IUPAC Name1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)[O-]
InChIInChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,17,18)/p-1
InChIKeyQSWSBGHWRLNFEZ-UHFFFAOYSA-M
XLogP1.57
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
N-(1-amino-1-oxopropan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 134045694
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31363148
1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 107306870
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide
CID 29204279

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 2451343) is 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)[O-].
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is QSWSBGHWRLNFEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 263.70 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2451343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).