4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid

C15H17N3O3 — CID 134712423

IUPAC4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid
SMILESCc1nn(C)c(NC(=O)CCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-10-14(11-6-4-3-5-7-11)15(18(2)17-10)16-12(19)8-9-13(20)21/h3-7H,8-9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyJIHXCQHDUSCGJV-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.20
Rot. Bonds5

About 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid

4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid (PubChem CID 134712423) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid
PubChem CID134712423
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid
SMILESCc1nn(C)c(NC(=O)CCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-10-14(11-6-4-3-5-7-11)15(18(2)17-10)16-12(19)8-9-13(20)21/h3-7H,8-9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyJIHXCQHDUSCGJV-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-dimethyl-4-phenylpyrazol-5-yl)acetamide
CID 132538742
N-(1,3-dimethyl-4-phenylpyrazol-5-yl)-4-(4-methylpiperazin-1-yl)pentanamide
CID 134702012
N-(1,3-dimethyl-4-phenylpyrazol-5-yl)-2-(1-methylpiperidin-2-yl)acetamide
CID 134703688
N-[4-(4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-2-phenoxyacetamide
CID 134710429
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(3-methylphenyl)propanamide
CID 56573627
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-4-(4-chlorophenyl)butanamide
CID 56535902
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide
CID 56536137
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenoxy)propanamide
CID 56573561
N-(1,3-dimethyl-4-phenylpyrazol-5-yl)-2-(1,2,4-triazol-1-yl)benzamide
CID 134707784
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 56536076
2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride
CID 86813996
N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide
CID 5186742

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid (CID 134712423) is 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid is Cc1nn(C)c(NC(=O)CCC(=O)O)c1-c1ccccc1.
What is the InChIKey of 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid?
The InChIKey is JIHXCQHDUSCGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-14(11-6-4-3-5-7-11)15(18(2)17-10)16-12(19)8-9-13(20)21/h3-7H,8-9H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid?
4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 134712423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).