5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

C16H19N3O3 — CID 51853873

IUPAC5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1ccc([C@@H](C)NC(=O)c2c(C(=O)O)cnn2C)c(C)c1
InChIInChI=1S/C16H19N3O3/c1-9-5-6-12(10(2)7-9)11(3)18-15(20)14-13(16(21)22)8-17-19(14)4/h5-8,11H,1-4H3,(H,18,20)(H,21,22)/t11-/m1/s1
InChIKeyJCGKBARGQIJRSM-LLVKDONJSA-N
MW301.35 g/mol
LogP2.23
Rot. Bonds4

About 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 51853873) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID51853873
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1ccc([C@@H](C)NC(=O)c2c(C(=O)O)cnn2C)c(C)c1
InChIInChI=1S/C16H19N3O3/c1-9-5-6-12(10(2)7-9)11(3)18-15(20)14-13(16(21)22)8-17-19(14)4/h5-8,11H,1-4H3,(H,18,20)(H,21,22)/t11-/m1/s1
InChIKeyJCGKBARGQIJRSM-LLVKDONJSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
CID 29095617
1-methyl-5-[1-(4-methylphenyl)propylcarbamoyl]pyrazole-4-carboxylic acid
CID 19494192
5-[(2-hydroxy-5-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 25248036
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-methylbenzamide
CID 28633869
1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
CID 29096037
1-methyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrazole-4-carboxylic acid
CID 167853535
1-methyl-5-(6-methylheptan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
CID 44823900
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
5-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496063
4-N,5-N-bis(2,5-dimethylphenyl)-1-methylpyrazole-4,5-dicarboxamide
CID 29096951
5-bromo-N-[1-(2,4-dimethylphenyl)ethyl]pyridine-2-carboxamide
CID 62954221
5-chloro-N-[1-(2,4-dimethylphenyl)ethyl]pyrazine-2-carboxamide
CID 107244718

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 51853873) is 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cc1ccc([C@@H](C)NC(=O)c2c(C(=O)O)cnn2C)c(C)c1.
What is the InChIKey of 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is JCGKBARGQIJRSM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9-5-6-12(10(2)7-9)11(3)18-15(20)14-13(16(21)22)8-17-19(14)4/h5-8,11H,1-4H3,(H,18,20)(H,21,22)/t11-/m1/s1.
What are the key properties of 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 51853873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).