N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide

C16H16N4O2 — CID 71908786

IUPACN-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
SMILESC#CCC(NC(=O)c1cc(C)n(-c2ccccc2)n1)C(N)=O
InChIInChI=1S/C16H16N4O2/c1-3-7-13(15(17)21)18-16(22)14-10-11(2)20(19-14)12-8-5-4-6-9-12/h1,4-6,8-10,13H,7H2,2H3,(H2,17,21)(H,18,22)
InChIKeyISMBQFJRRVHVEF-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.79
Rot. Bonds5

About N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide

N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide (PubChem CID 71908786) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
PubChem CID71908786
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
SMILESC#CCC(NC(=O)c1cc(C)n(-c2ccccc2)n1)C(N)=O
InChIInChI=1S/C16H16N4O2/c1-3-7-13(15(17)21)18-16(22)14-10-11(2)20(19-14)12-8-5-4-6-9-12/h1,4-6,8-10,13H,7H2,2H3,(H2,17,21)(H,18,22)
InChIKeyISMBQFJRRVHVEF-UHFFFAOYSA-N
XLogP0.79
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-phenylpyrazole-3-carboxamide
CID 68896199
5-methyl-N-(3-methyl-2-oxobutyl)-1-phenylpyrazole-3-carboxamide
CID 142965517
5-methyl-1-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrazole-3-carboxamide
CID 55794460
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
N-[4-(furan-2-yl)-4-oxobutan-2-yl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 71919540
N-(4-hydroxy-2-methylpentyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 111447022
5-methyl-1-phenyl-N-(2-phenylbutyl)pyrazole-3-carboxamide
CID 55756841
N-[cyclopropyl-(4-methylphenyl)methyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55759168
N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide
CID 75390546
benzamido 5-methyl-1-phenylpyrazole-3-carboxylate
CID 5019720
N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide
CID 75433492

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide (CID 71908786) is N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide is C#CCC(NC(=O)c1cc(C)n(-c2ccccc2)n1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is ISMBQFJRRVHVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-7-13(15(17)21)18-16(22)14-10-11(2)20(19-14)12-8-5-4-6-9-12/h1,4-6,8-10,13H,7H2,2H3,(H2,17,21)(H,18,22).
What are the key properties of N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide?
N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopent-4-yn-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 71908786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).