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

C24H21N5O3S — CID 142753808

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C24H21N5O3S/c1-15-12-20(29(28-15)24-27-19(14-33-24)17-10-6-3-7-11-17)23(32)26-18(21(30)22(25)31)13-16-8-4-2-5-9-16/h2-12,14,18H,13H2,1H3,(H2,25,31)(H,26,32)/t18-/m0/s1
InChIKeyRBEROYNYIWCXNS-SFHVURJKSA-N
MW459.53 g/mol
LogP2.70
Rot. Bonds8

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

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 142753808) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
PubChem CID142753808
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C24H21N5O3S/c1-15-12-20(29(28-15)24-27-19(14-33-24)17-10-6-3-7-11-17)23(32)26-18(21(30)22(25)31)13-16-8-4-2-5-9-16/h2-12,14,18H,13H2,1H3,(H2,25,31)(H,26,32)/t18-/m0/s1
InChIKeyRBEROYNYIWCXNS-SFHVURJKSA-N
XLogP2.70
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.70
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-[(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]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 142753623
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
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-[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-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
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-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 142753586
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 142753795
benzyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753670
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397178
2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
CID 134397013

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 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) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2nc(-c3ccccc3)cs2)n1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is RBEROYNYIWCXNS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-15-12-20(29(28-15)24-27-19(14-33-24)17-10-6-3-7-11-17)23(32)26-18(21(30)22(25)31)13-16-8-4-2-5-9-16/h2-12,14,18H,13H2,1H3,(H2,25,31)(H,26,32)/t18-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 2.70, 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-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 142753808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).