5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one

C16H14N4O — CID 135801072

IUPAC5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one
SMILES[H]/N=C(\c1ccccn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C16H14N4O/c1-11-14(15(17)13-9-5-6-10-18-13)16(21)20(19-11)12-7-3-2-4-8-12/h2-10,17,19H,1H3/b17-15+
InChIKeyKSBYQVAGWAXQIW-BMRADRMJSA-N
MW278.31 g/mol
LogP2.29
Rot. Bonds3

About 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one

5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one (PubChem CID 135801072) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one
PubChem CID135801072
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one
SMILES[H]/N=C(\c1ccccn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C16H14N4O/c1-11-14(15(17)13-9-5-6-10-18-13)16(21)20(19-11)12-7-3-2-4-8-12/h2-10,17,19H,1H3/b17-15+
InChIKeyKSBYQVAGWAXQIW-BMRADRMJSA-N
XLogP2.29
TPSA74.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one (CID 135801072) is 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one is [H]/N=C(\c1ccccn1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one?
The InChIKey is KSBYQVAGWAXQIW-BMRADRMJSA-N. The full InChI is InChI=1S/C16H14N4O/c1-11-14(15(17)13-9-5-6-10-18-13)16(21)20(19-11)12-7-3-2-4-8-12/h2-10,17,19H,1H3/b17-15+.
What are the key properties of 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one has a molecular weight of 278.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-(pyridine-2-carboximidoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135801072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).