N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide

C19H15FN6O — CID 6899098

IUPACN-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
SMILESN#CCCn1cc(/C=N/NC(=O)c2ccncc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H15FN6O/c20-17-4-2-14(3-5-17)18-16(13-26(25-18)11-1-8-21)12-23-24-19(27)15-6-9-22-10-7-15/h2-7,9-10,12-13H,1,11H2,(H,24,27)/b23-12+
InChIKeyOHQOFWOXOGJIKY-FSJBWODESA-N
MW362.37 g/mol
LogP2.76
Rot. Bonds6

About N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 6899098) has the molecular formula C19H15FN6O and a molecular weight of 362.37 g/mol. Its IUPAC name is N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID6899098
Molecular FormulaC19H15FN6O
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC NameN-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
SMILESN#CCCn1cc(/C=N/NC(=O)c2ccncc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H15FN6O/c20-17-4-2-14(3-5-17)18-16(13-26(25-18)11-1-8-21)12-23-24-19(27)15-6-9-22-10-7-15/h2-7,9-10,12-13H,1,11H2,(H,24,27)/b23-12+
InChIKeyOHQOFWOXOGJIKY-FSJBWODESA-N
XLogP2.76
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-phenyl-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]pyrazol-1-yl]propanoic acid
CID 42559854
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxamide
CID 4504148
(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 2091036
N'-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-N-cyclopropyloxamide
CID 9352466
phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
CID 2091034
2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 9358676
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
N-[(E)-(2,4-difluorophenyl)methylideneamino]pyridine-4-carboxamide
CID 6902849
(3R)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238412
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2473221

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide (CID 6899098) is N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide is N#CCCn1cc(/C=N/NC(=O)c2ccncc2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is OHQOFWOXOGJIKY-FSJBWODESA-N. The full InChI is InChI=1S/C19H15FN6O/c20-17-4-2-14(3-5-17)18-16(13-26(25-18)11-1-8-21)12-23-24-19(27)15-6-9-22-10-7-15/h2-7,9-10,12-13H,1,11H2,(H,24,27)/b23-12+.
What are the key properties of N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 362.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6899098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).