N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide

C20H17ClN4O3 — CID 142753520

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ccccc1
InChIInChI=1S/C20H17ClN4O3/c21-17-12-16(25(24-17)14-9-5-2-6-10-14)20(28)23-15(18(26)19(22)27)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H2,22,27)(H,23,28)/t15-/m0/s1
InChIKeyMUTRRMABBGUFLY-HNNXBMFYSA-N
MW396.83 g/mol
LogP1.92
Rot. Bonds7

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide (PubChem CID 142753520) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide
PubChem CID142753520
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ccccc1
InChIInChI=1S/C20H17ClN4O3/c21-17-12-16(25(24-17)14-9-5-2-6-10-14)20(28)23-15(18(26)19(22)27)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H2,22,27)(H,23,28)/t15-/m0/s1
InChIKeyMUTRRMABBGUFLY-HNNXBMFYSA-N
XLogP1.92
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-cyano-1-phenylpyrazole-5-carboxamide
CID 134397760
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-[(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)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753803
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
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-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide (CID 142753520) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide is NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ccccc1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide?
The InChIKey is MUTRRMABBGUFLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c21-17-12-16(25(24-17)14-9-5-2-6-10-14)20(28)23-15(18(26)19(22)27)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H2,22,27)(H,23,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 142753520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).