1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid

C13H13N3O3 — CID 19623708

IUPAC1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCN(C(=O)c1c(C(=O)O)cnn1C)c1ccccc1
InChIInChI=1S/C13H13N3O3/c1-15(9-6-4-3-5-7-9)12(17)11-10(13(18)19)8-14-16(11)2/h3-8H,1-2H3,(H,18,19)
InChIKeyQKCXHPGCZDVOMF-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.39
Rot. Bonds3

About 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid

1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid (PubChem CID 19623708) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid
PubChem CID19623708
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCN(C(=O)c1c(C(=O)O)cnn1C)c1ccccc1
InChIInChI=1S/C13H13N3O3/c1-15(9-6-4-3-5-7-9)12(17)11-10(13(18)19)8-14-16(11)2/h3-8H,1-2H3,(H,18,19)
InChIKeyQKCXHPGCZDVOMF-UHFFFAOYSA-N
XLogP1.39
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[ethyl(phenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19623720
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
N,2-dimethyl-N-phenylpyrazole-3-carboxamide
CID 110467101
1-methyl-5-pyridin-2-ylpyrazole-4-carboxylic acid
CID 83819574
5-(ethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623680
5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494352
5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 138028538
5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 29095767
5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid
CID 20983621
4-amino-N-ethyl-1-methyl-N-phenylpyrazole-5-carboxamide
CID 3112957
N,1-dimethyl-N-phenylindazole-3-carboxamide
CID 110856917
4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 4915032

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid (CID 19623708) is 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid is CN(C(=O)c1c(C(=O)O)cnn1C)c1ccccc1.
What is the InChIKey of 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is QKCXHPGCZDVOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-15(9-6-4-3-5-7-9)12(17)11-10(13(18)19)8-14-16(11)2/h3-8H,1-2H3,(H,18,19).
What are the key properties of 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid?
1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19623708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).