1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one

C26H24FN3O — CID 69241216

IUPAC1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NC(c2ccccc2)c2cn[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O/c1-2-6-24(31)18-11-15-22(16-12-18)29-25(19-7-4-3-5-8-19)23-17-28-30-26(23)20-9-13-21(27)14-10-20/h3-5,7-17,25,29H,2,6H2,1H3,(H,28,30)
InChIKeyKDYBHSHMBIBCHX-UHFFFAOYSA-N
MW413.50 g/mol
LogP6.40
Rot. Bonds8

About 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one

1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one (PubChem CID 69241216) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one
PubChem CID69241216
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC Name1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NC(c2ccccc2)c2cn[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O/c1-2-6-24(31)18-11-15-22(16-12-18)29-25(19-7-4-3-5-8-19)23-17-28-30-26(23)20-9-13-21(27)14-10-20/h3-5,7-17,25,29H,2,6H2,1H3,(H,28,30)
InChIKeyKDYBHSHMBIBCHX-UHFFFAOYSA-N
XLogP6.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one?
The IUPAC name of 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one (CID 69241216) is 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one is CCCC(=O)c1ccc(NC(c2ccccc2)c2cn[nH]c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one?
The InChIKey is KDYBHSHMBIBCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O/c1-2-6-24(31)18-11-15-22(16-12-18)29-25(19-7-4-3-5-8-19)23-17-28-30-26(23)20-9-13-21(27)14-10-20/h3-5,7-17,25,29H,2,6H2,1H3,(H,28,30).
What are the key properties of 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one?
1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one has a molecular weight of 413.50 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one is sourced from PubChem (CID 69241216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).