3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide

C13H12N4O2 — CID 166374629

IUPAC3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide
SMILESC#CCNC(=O)C1C(=O)N(c2ccccn2)N=C1C
InChIInChI=1S/C13H12N4O2/c1-3-7-15-12(18)11-9(2)16-17(13(11)19)10-6-4-5-8-14-10/h1,4-6,8,11H,7H2,2H3,(H,15,18)
InChIKeyOVCNHXLJRMJOFF-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.17
Rot. Bonds3

About 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide

3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide (PubChem CID 166374629) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide
PubChem CID166374629
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide
SMILESC#CCNC(=O)C1C(=O)N(c2ccccn2)N=C1C
InChIInChI=1S/C13H12N4O2/c1-3-7-15-12(18)11-9(2)16-17(13(11)19)10-6-4-5-8-14-10/h1,4-6,8,11H,7H2,2H3,(H,15,18)
InChIKeyOVCNHXLJRMJOFF-UHFFFAOYSA-N
XLogP0.17
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-phenyl-2-pyridin-2-yl-4H-pyrazol-3-one
CID 21274513
5-methyl-2-phenyl-4-(2-pyridin-2-ylacetyl)-4H-pyrazol-3-one
CID 159568575
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
2-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)acetic acid
CID 103293767
1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide
CID 75439155
ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
CID 82994996
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
N-(2-acetylphenyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 139443142
(3R)-N-(3,5-dimethylphenyl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 51962224
2-(prop-2-ynylcarbamoyl)pyridine-3-carboxylic acid
CID 63614574

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide?
The IUPAC name of 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide (CID 166374629) is 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide is C#CCNC(=O)C1C(=O)N(c2ccccn2)N=C1C.
What is the InChIKey of 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide?
The InChIKey is OVCNHXLJRMJOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-3-7-15-12(18)11-9(2)16-17(13(11)19)10-6-4-5-8-14-10/h1,4-6,8,11H,7H2,2H3,(H,15,18).
What are the key properties of 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide?
3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide has a molecular weight of 256.26 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-N-prop-2-ynyl-1-pyridin-2-yl-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 166374629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).