3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid

C19H17N5O4 — CID 153385879

IUPAC3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2ccncn2)n1
InChIInChI=1S/C19H17N5O4/c1-24-10-13(16(23-24)14-7-8-20-11-21-14)18(26)22-15(17(25)19(27)28)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,22,26)(H,27,28)
InChIKeyDABGMXRFXACPER-UHFFFAOYSA-N
MW379.38 g/mol
LogP0.87
Rot. Bonds7

About 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid

3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 153385879) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
PubChem CID153385879
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2ccncn2)n1
InChIInChI=1S/C19H17N5O4/c1-24-10-13(16(23-24)14-7-8-20-11-21-14)18(26)22-15(17(25)19(27)28)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,22,26)(H,27,28)
InChIKeyDABGMXRFXACPER-UHFFFAOYSA-N
XLogP0.87
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
CID 159069154
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
N-(3,4-dioxo-1-phenylpentan-2-yl)-3-(furan-3-yl)-1-methylpyrazole-4-carboxamide
CID 158752445
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-4-pyrimidin-4-yl-1,2-oxazole-5-carboxamide
CID 153385801
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride
CID 155757629

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid (CID 153385879) is 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid is Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2ccncn2)n1.
What is the InChIKey of 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is DABGMXRFXACPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-24-10-13(16(23-24)14-7-8-20-11-21-14)18(26)22-15(17(25)19(27)28)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid?
3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 379.38 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 153385879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).