5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

C17H12FN5 — CID 172639949

IUPAC5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(F)cc2)n[nH]c1Nc1ccccc1
InChIInChI=1S/C17H12FN5/c18-13-8-6-12(7-9-13)11-20-16-15(10-19)17(23-22-16)21-14-4-2-1-3-5-14/h1-9,11H,(H2,21,22,23)/b20-11+
InChIKeyDWBGDJSPMIXWLF-RGVLZGJSSA-N
MW305.32 g/mol
LogP3.91
Rot. Bonds4

About 5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 172639949) has the molecular formula C17H12FN5 and a molecular weight of 305.32 g/mol. Its IUPAC name is 5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID172639949
Molecular FormulaC17H12FN5
Molecular Weight305.32 g/mol
Exact Mass305.11
IUPAC Name5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(F)cc2)n[nH]c1Nc1ccccc1
InChIInChI=1S/C17H12FN5/c18-13-8-6-12(7-9-13)11-20-16-15(10-19)17(23-22-16)21-14-4-2-1-3-5-14/h1-9,11H,(H2,21,22,23)/b20-11+
InChIKeyDWBGDJSPMIXWLF-RGVLZGJSSA-N
XLogP3.91
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.91
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-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 172639949) is 5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(/N=C/c2ccc(F)cc2)n[nH]c1Nc1ccccc1.
What is the InChIKey of 5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is DWBGDJSPMIXWLF-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H12FN5/c18-13-8-6-12(7-9-13)11-20-16-15(10-19)17(23-22-16)21-14-4-2-1-3-5-14/h1-9,11H,(H2,21,22,23)/b20-11+.
What are the key properties of 5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 305.32 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 172639949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).