N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide

C21H17N5O3 — CID 134397760

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide
SMILESN#Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccccc2)n1
InChIInChI=1S/C21H17N5O3/c22-13-15-12-18(26(25-15)16-9-5-2-6-10-16)21(29)24-17(19(27)20(23)28)11-14-7-3-1-4-8-14/h1-10,12,17H,11H2,(H2,23,28)(H,24,29)
InChIKeyQMOMYSWEDFADCB-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.14
Rot. Bonds7

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide (PubChem CID 134397760) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide
PubChem CID134397760
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide
SMILESN#Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccccc2)n1
InChIInChI=1S/C21H17N5O3/c22-13-15-12-18(26(25-15)16-9-5-2-6-10-16)21(29)24-17(19(27)20(23)28)11-14-7-3-1-4-8-14/h1-10,12,17H,11H2,(H2,23,28)(H,24,29)
InChIKeyQMOMYSWEDFADCB-UHFFFAOYSA-N
XLogP1.14
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide
CID 142753520
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 142753844
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyltriazole-4-carboxamide
CID 142753841
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
CID 165387000
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
CID 134397013
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 142316952
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 142753795
methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753803
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397037

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide (CID 134397760) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide is N#Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccccc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide?
The InChIKey is QMOMYSWEDFADCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c22-13-15-12-18(26(25-15)16-9-5-2-6-10-16)21(29)24-17(19(27)20(23)28)11-14-7-3-1-4-8-14/h1-10,12,17H,11H2,(H2,23,28)(H,24,29).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 134397760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).