N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide

C22H19N5O3 — CID 142753771

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C22H19N5O3/c1-27-13-17(19(26-27)16-9-5-8-15(10-16)12-23)22(30)25-18(20(28)21(24)29)11-14-6-3-2-4-7-14/h2-10,13,18H,11H2,1H3,(H2,24,29)(H,25,30)/t18-/m0/s1
InChIKeyJTFCVHHFJHOOSE-SFHVURJKSA-N
MW401.43 g/mol
LogP1.35
Rot. Bonds7

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 142753771) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID142753771
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C22H19N5O3/c1-27-13-17(19(26-27)16-9-5-8-15(10-16)12-23)22(30)25-18(20(28)21(24)29)11-14-6-3-2-4-7-14/h2-10,13,18H,11H2,1H3,(H2,24,29)(H,25,30)/t18-/m0/s1
InChIKeyJTFCVHHFJHOOSE-SFHVURJKSA-N
XLogP1.35
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.35
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-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
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)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
CID 159069154
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631
N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 142753508
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-cyclopropyl-3-phenylpyrazole-4-carboxamide
CID 142753814
N-(3,4-dioxo-1-phenylpentan-2-yl)-3-(furan-3-yl)-1-methylpyrazole-4-carboxamide
CID 158752445
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride
CID 155757629

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide (CID 142753771) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc(C#N)c2)n1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is JTFCVHHFJHOOSE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-27-13-17(19(26-27)16-9-5-8-15(10-16)12-23)22(30)25-18(20(28)21(24)29)11-14-6-3-2-4-7-14/h2-10,13,18H,11H2,1H3,(H2,24,29)(H,25,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 142753771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).