N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide

C19H17ClN6O3 — CID 142317186

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)nn1-c1ccnc(Cl)n1
InChIInChI=1S/C19H17ClN6O3/c1-11-9-14(25-26(11)15-7-8-22-19(20)24-15)18(29)23-13(16(27)17(21)28)10-12-5-3-2-4-6-12/h2-9,13H,10H2,1H3,(H2,21,28)(H,23,29)
InChIKeyQDSPXEIUKWINBU-UHFFFAOYSA-N
MW412.84 g/mol
LogP1.02
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 142317186) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide
PubChem CID142317186
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)nn1-c1ccnc(Cl)n1
InChIInChI=1S/C19H17ClN6O3/c1-11-9-14(25-26(11)15-7-8-22-19(20)24-15)18(29)23-13(16(27)17(21)28)10-12-5-3-2-4-6-12/h2-9,13H,10H2,1H3,(H2,21,28)(H,23,29)
InChIKeyQDSPXEIUKWINBU-UHFFFAOYSA-N
XLogP1.02
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 51.02
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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 134397038
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 142753634
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide
CID 142753520
(2S)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119366410
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 142753586
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)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide
CID 153484149
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide
CID 70035935
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
CID 165387000
methyl (2R)-2-[(2-methylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 99803493
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 142753808
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-chlorofuran-3-yl)-2-methyl-1,3-oxazole-5-carboxamide
CID 153386164

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide (CID 142317186) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)nn1-c1ccnc(Cl)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is QDSPXEIUKWINBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-11-9-14(25-26(11)15-7-8-22-19(20)24-15)18(29)23-13(16(27)17(21)28)10-12-5-3-2-4-6-12/h2-9,13H,10H2,1H3,(H2,21,28)(H,23,29).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 412.84 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142317186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).