1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid

C17H21N3O3 — CID 29095617

IUPAC1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
SMILESCC(C)c1ccc([C@@H](C)NC(=O)c2c(C(=O)O)cnn2C)cc1
InChIInChI=1S/C17H21N3O3/c1-10(2)12-5-7-13(8-6-12)11(3)19-16(21)15-14(17(22)23)9-18-20(15)4/h5-11H,1-4H3,(H,19,21)(H,22,23)/t11-/m1/s1
InChIKeyUVPCFSPDOOPYJD-LLVKDONJSA-N
MW315.37 g/mol
LogP2.73
Rot. Bonds5

About 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid

1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid (PubChem CID 29095617) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
PubChem CID29095617
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
SMILESCC(C)c1ccc([C@@H](C)NC(=O)c2c(C(=O)O)cnn2C)cc1
InChIInChI=1S/C17H21N3O3/c1-10(2)12-5-7-13(8-6-12)11(3)19-16(21)15-14(17(22)23)9-18-20(15)4/h5-11H,1-4H3,(H,19,21)(H,22,23)/t11-/m1/s1
InChIKeyUVPCFSPDOOPYJD-LLVKDONJSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 51853873
1-methyl-5-[1-(4-methylphenyl)propylcarbamoyl]pyrazole-4-carboxylic acid
CID 19494192
1-methyl-5-(6-methylheptan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
CID 44823900
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 40635795
1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
CID 154869331
5-(ethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623680
1-methyl-5-[(1-phenyl-3-piperidin-1-ylpropyl)carbamoyl]pyrazole-4-carboxylic acid
CID 44823926
5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 44823930
5-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496063

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid (CID 29095617) is 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid is CC(C)c1ccc([C@@H](C)NC(=O)c2c(C(=O)O)cnn2C)cc1.
What is the InChIKey of 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is UVPCFSPDOOPYJD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)12-5-7-13(8-6-12)11(3)19-16(21)15-14(17(22)23)9-18-20(15)4/h5-11H,1-4H3,(H,19,21)(H,22,23)/t11-/m1/s1.
What are the key properties of 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 29095617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).