2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide

C18H15FN4O2 — CID 135549756

IUPAC2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccccc1F
InChIInChI=1S/C18H15FN4O2/c1-12-15(18(25)23(22-12)13-7-3-2-4-8-13)11-20-21-17(24)14-9-5-6-10-16(14)19/h2-11,22H,1H3,(H,21,24)/b20-11+
InChIKeyANGPKHJAKPSOMV-RGVLZGJSSA-N
MW338.34 g/mol
LogP2.38
Rot. Bonds4

About 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide

2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide (PubChem CID 135549756) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
PubChem CID135549756
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccccc1F
InChIInChI=1S/C18H15FN4O2/c1-12-15(18(25)23(22-12)13-7-3-2-4-8-13)11-20-21-17(24)14-9-5-6-10-16(14)19/h2-11,22H,1H3,(H,21,24)/b20-11+
InChIKeyANGPKHJAKPSOMV-RGVLZGJSSA-N
XLogP2.38
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide (CID 135549756) is 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is ANGPKHJAKPSOMV-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-12-15(18(25)23(22-12)13-7-3-2-4-8-13)11-20-21-17(24)14-9-5-6-10-16(14)19/h2-11,22H,1H3,(H,21,24)/b20-11+.
What are the key properties of 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 338.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 135549756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).