N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide

C17H20N4O3 — CID 134397420

IUPACN-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
SMILESC=CC[C@H](NC(=O)c1cn(C)nc1-c1ccccc1)C(O)C(N)=O
InChIInChI=1S/C17H20N4O3/c1-3-7-13(15(22)16(18)23)19-17(24)12-10-21(2)20-14(12)11-8-5-4-6-9-11/h3-6,8-10,13,15,22H,1,7H2,2H3,(H2,18,23)(H,19,24)/t13-,15?/m0/s1
InChIKeyAZHNYQKMAMJZJE-CFMCSPIPSA-N
MW328.37 g/mol
LogP0.61
Rot. Bonds7

About N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide

N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide (PubChem CID 134397420) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
PubChem CID134397420
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
SMILESC=CC[C@H](NC(=O)c1cn(C)nc1-c1ccccc1)C(O)C(N)=O
InChIInChI=1S/C17H20N4O3/c1-3-7-13(15(22)16(18)23)19-17(24)12-10-21(2)20-14(12)11-8-5-4-6-9-11/h3-6,8-10,13,15,22H,1,7H2,2H3,(H2,18,23)(H,19,24)/t13-,15?/m0/s1
InChIKeyAZHNYQKMAMJZJE-CFMCSPIPSA-N
XLogP0.61
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
CID 159069154
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-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide
CID 153484051
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
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)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;deuteriomethylphosphane;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;methane
CID 167575695
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
N-(3,4-dioxo-1-phenylpentan-2-yl)-3-(furan-3-yl)-1-methylpyrazole-4-carboxamide
CID 158752445

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide (CID 134397420) is N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide is C=CC[C@H](NC(=O)c1cn(C)nc1-c1ccccc1)C(O)C(N)=O.
What is the InChIKey of N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
The InChIKey is AZHNYQKMAMJZJE-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-7-13(15(22)16(18)23)19-17(24)12-10-21(2)20-14(12)11-8-5-4-6-9-11/h3-6,8-10,13,15,22H,1,7H2,2H3,(H2,18,23)(H,19,24)/t13-,15?/m0/s1.
What are the key properties of N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134397420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).