5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid

C17H21N3O3 — CID 44823907

IUPAC5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCC(NC(=O)c1c(C(=O)O)cnn1C)c1ccc(C)cc1C
InChIInChI=1S/C17H21N3O3/c1-5-14(12-7-6-10(2)8-11(12)3)19-16(21)15-13(17(22)23)9-18-20(15)4/h6-9,14H,5H2,1-4H3,(H,19,21)(H,22,23)
InChIKeySNLDFDXNDMWWGQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.62
Rot. Bonds5

About 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 44823907) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID44823907
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCC(NC(=O)c1c(C(=O)O)cnn1C)c1ccc(C)cc1C
InChIInChI=1S/C17H21N3O3/c1-5-14(12-7-6-10(2)8-11(12)3)19-16(21)15-13(17(22)23)9-18-20(15)4/h6-9,14H,5H2,1-4H3,(H,19,21)(H,22,23)
InChIKeySNLDFDXNDMWWGQ-UHFFFAOYSA-N
XLogP2.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Pyrazole-4-carboxylic acid, 5-(aminocarbonyl)-1-(4-methylphenyl)-
CID 163716
1H-Pyrazole-4-carboxylic acid, 5-(aminocarbonyl)-1-(3-methylphenyl)-
CID 163717
1H-Pyrazole-4-carboxylic acid, 5-(aminocarbonyl)-1-(3,4-dimethylphenyl)-
CID 163719
1-methyl-3-{[(1-phenylpropyl)amino]carbonyl}-1H-pyrazole-4-carboxylic acid
CID 19498178
1-methyl-3-{[1-(4-methylphenyl)propyl]carbamoyl}-1H-pyrazole-4-carboxylic acid
CID 19498183
3-((1-(2,4-dimethylphenyl)propyl)carbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 44823934
5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 176734402
1-methyl-3-{[4-(phenylamino)phenyl]carbamoyl}-1H-pyrazole-4-carboxylic acid
CID 44823901
5-({[1-(4-Fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-YL]amino}carbonyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 19494096
4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 70309459
(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 130289642
(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane
CID 157283210

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 44823907) is 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is CCC(NC(=O)c1c(C(=O)O)cnn1C)c1ccc(C)cc1C.
What is the InChIKey of 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is SNLDFDXNDMWWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-5-14(12-7-6-10(2)8-11(12)3)19-16(21)15-13(17(22)23)9-18-20(15)4/h6-9,14H,5H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dimethylphenyl)propylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 44823907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).