5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate

C12H11N2O2- — CID 6957868

IUPAC5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate
SMILESCc1ccc(-c2[nH]ncc2C(=O)[O-])c(C)c1
InChIInChI=1S/C12H12N2O2/c1-7-3-4-9(8(2)5-7)11-10(12(15)16)6-13-14-11/h3-6H,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyKGEQBBPEZHGSNN-UHFFFAOYSA-M
MW215.23 g/mol
LogP1.06
Rot. Bonds2

About 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate

5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate (PubChem CID 6957868) has the molecular formula C12H11N2O2- and a molecular weight of 215.23 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate
PubChem CID6957868
Molecular FormulaC12H11N2O2-
Molecular Weight215.23 g/mol
Exact Mass215.08
IUPAC Name5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate
SMILESCc1ccc(-c2[nH]ncc2C(=O)[O-])c(C)c1
InChIInChI=1S/C12H12N2O2/c1-7-3-4-9(8(2)5-7)11-10(12(15)16)6-13-14-11/h3-6H,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyKGEQBBPEZHGSNN-UHFFFAOYSA-M
XLogP1.06
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,4-dimethylphenyl)-4-iodo-1H-pyrazole
CID 63734143
[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-(2-methylphenyl)methanone
CID 921747
5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile
CID 39096346
N-[[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484479
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
[5-(2-hydroxy-5-methylphenyl)-1H-pyrazol-4-yl]-phenylmethanone
CID 135920556
5-(6-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid
CID 136986210
4-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83640390
6-bromo-2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 4747845
[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 146072075
dipotassium;4-methylphthalate
CID 140576906
1H-pyrazole-4,5-dicarboxylate
CID 19757499

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate (CID 6957868) is 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate is Cc1ccc(-c2[nH]ncc2C(=O)[O-])c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate?
The InChIKey is KGEQBBPEZHGSNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O2/c1-7-3-4-9(8(2)5-7)11-10(12(15)16)6-13-14-11/h3-6H,1-2H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate?
5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate has a molecular weight of 215.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 6957868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).