N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide

C17H15FN4O3 — CID 142753528

IUPACN-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESC#CC[C@H](NC(=O)c1cn(C)nc1-c1ccccc1F)C(=O)C(N)=O
InChIInChI=1S/C17H15FN4O3/c1-3-6-13(15(23)16(19)24)20-17(25)11-9-22(2)21-14(11)10-7-4-5-8-12(10)18/h1,4-5,7-9,13H,6H2,2H3,(H2,19,24)(H,20,25)/t13-/m0/s1
InChIKeyKMTFIXDCYVFRNE-ZDUSSCGKSA-N
MW342.33 g/mol
LogP0.40
Rot. Bonds6

About N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide

N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 142753528) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID142753528
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC NameN-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESC#CC[C@H](NC(=O)c1cn(C)nc1-c1ccccc1F)C(=O)C(N)=O
InChIInChI=1S/C17H15FN4O3/c1-3-6-13(15(23)16(19)24)20-17(25)11-9-22(2)21-14(11)10-7-4-5-8-12(10)18/h1,4-5,7-9,13H,6H2,2H3,(H2,19,24)(H,20,25)/t13-/m0/s1
InChIKeyKMTFIXDCYVFRNE-ZDUSSCGKSA-N
XLogP0.40
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-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-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134397577
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)-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-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(3-ethylphenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(3-methylphenyl)pyrazole-4-carboxamide);N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(3-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 165011565
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)-1-(difluoromethyl)-3-(2-fluorophenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3-fluorophenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylphenyl)pyrazole-4-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-phenylpyrazole-4-carboxamide)
CID 157210006
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
N-(2-amino-1-cyclopropylethyl)-3-(2-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 119617801

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide (CID 142753528) is N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide is C#CC[C@H](NC(=O)c1cn(C)nc1-c1ccccc1F)C(=O)C(N)=O.
What is the InChIKey of N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is KMTFIXDCYVFRNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-3-6-13(15(23)16(19)24)20-17(25)11-9-22(2)21-14(11)10-7-4-5-8-12(10)18/h1,4-5,7-9,13H,6H2,2H3,(H2,19,24)(H,20,25)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide?
N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 342.33 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 142753528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).