N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide

C22H22N4O5S — CID 142753795

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H22N4O5S/c1-14-12-19(26(25-14)16-8-10-17(11-9-16)32(2,30)31)22(29)24-18(20(27)21(23)28)13-15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3,(H2,23,28)(H,24,29)/t18-/m0/s1
InChIKeyDBJIGWPTQMOSRP-SFHVURJKSA-N
MW454.51 g/mol
LogP0.98
Rot. Bonds8

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide (PubChem CID 142753795) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
PubChem CID142753795
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H22N4O5S/c1-14-12-19(26(25-14)16-8-10-17(11-9-16)32(2,30)31)22(29)24-18(20(27)21(23)28)13-15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3,(H2,23,28)(H,24,29)/t18-/m0/s1
InChIKeyDBJIGWPTQMOSRP-SFHVURJKSA-N
XLogP0.98
TPSA141.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397178
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
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
CID 165387000
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
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397026
benzyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753670
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-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 142753634

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide (CID 142753795) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide?
The InChIKey is DBJIGWPTQMOSRP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-14-12-19(26(25-14)16-8-10-17(11-9-16)32(2,30)31)22(29)24-18(20(27)21(23)28)13-15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3,(H2,23,28)(H,24,29)/t18-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 142753795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).