2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C25H22F2N6O — CID 71572182

IUPAC2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)cc1-c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H22F2N6O/c26-20-6-2-18(3-7-20)22-16-23(19-4-8-21(27)9-5-19)33(30-22)17-24(34)31-12-14-32(15-13-31)25-28-10-1-11-29-25/h1-11,16H,12-15,17H2
InChIKeyPDVRUPFDHHGLLY-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.63
Rot. Bonds5

About 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71572182) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID71572182
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)cc1-c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H22F2N6O/c26-20-6-2-18(3-7-20)22-16-23(19-4-8-21(27)9-5-19)33(30-22)17-24(34)31-12-14-32(15-13-31)25-28-10-1-11-29-25/h1-11,16H,12-15,17H2
InChIKeyPDVRUPFDHHGLLY-UHFFFAOYSA-N
XLogP3.63
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone 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 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 71572182) is 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cn1nc(-c2ccc(F)cc2)cc1-c1ccc(F)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PDVRUPFDHHGLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c26-20-6-2-18(3-7-20)22-16-23(19-4-8-21(27)9-5-19)33(30-22)17-24(34)31-12-14-32(15-13-31)25-28-10-1-11-29-25/h1-11,16H,12-15,17H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 460.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71572182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).