[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone

C16H13FN4O — CID 22262810

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone
SMILESNc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C16H13FN4O/c17-11-4-6-13(7-5-11)21-16(19)14(9-20-21)15(22)10-2-1-3-12(18)8-10/h1-9H,18-19H2
InChIKeyFNLHEQLQLSXRBY-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.41
Rot. Bonds3

About [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone (PubChem CID 22262810) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone
PubChem CID22262810
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone
SMILESNc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C16H13FN4O/c17-11-4-6-13(7-5-11)21-16(19)14(9-20-21)15(22)10-2-1-3-12(18)8-10/h1-9H,18-19H2
InChIKeyFNLHEQLQLSXRBY-UHFFFAOYSA-N
XLogP2.41
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone (CID 22262810) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone is Nc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone?
The InChIKey is FNLHEQLQLSXRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-11-4-6-13(7-5-11)21-16(19)14(9-20-21)15(22)10-2-1-3-12(18)8-10/h1-9H,18-19H2.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone has a molecular weight of 296.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone is sourced from PubChem (CID 22262810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).