3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid

C16H18ClN3O3 — CID 119176931

IUPAC3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCC(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-10-15(16(23)18-8-7-14(21)22)11(2)20(19-10)9-12-5-3-4-6-13(12)17/h3-6H,7-9H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyYJHIETQVEVHTQB-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.41
Rot. Bonds6

About 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid

3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 119176931) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
PubChem CID119176931
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCC(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-10-15(16(23)18-8-7-14(21)22)11(2)20(19-10)9-12-5-3-4-6-13(12)17/h3-6H,7-9H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyYJHIETQVEVHTQB-UHFFFAOYSA-N
XLogP2.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3,5-dimethylpyrazole-4-carboxamide
CID 112792809
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
CID 55992237
methyl (E)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]but-2-enoate
CID 146099624
1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 35095980

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid (CID 119176931) is 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is YJHIETQVEVHTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-10-15(16(23)18-8-7-14(21)22)11(2)20(19-10)9-12-5-3-4-6-13(12)17/h3-6H,7-9H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid?
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119176931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).