1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C29H30F2N4O — CID 46031512

IUPAC1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCN(c4ccccc4F)CC3)C(c3ccccc3F)C2)c1
InChIInChI=1S/C29H30F2N4O/c1-20-11-12-21(2)23(17-20)26-18-28(22-7-3-4-8-24(22)30)35(32-26)29(36)19-33-13-15-34(16-14-33)27-10-6-5-9-25(27)31/h3-12,17,28H,13-16,18-19H2,1-2H3
InChIKeyOANHMKFUSBQNTJ-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.08
Rot. Bonds5

About 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 46031512) has the molecular formula C29H30F2N4O and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID46031512
Molecular FormulaC29H30F2N4O
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCN(c4ccccc4F)CC3)C(c3ccccc3F)C2)c1
InChIInChI=1S/C29H30F2N4O/c1-20-11-12-21(2)23(17-20)26-18-28(22-7-3-4-8-24(22)30)35(32-26)29(36)19-33-13-15-34(16-14-33)27-10-6-5-9-25(27)31/h3-12,17,28H,13-16,18-19H2,1-2H3
InChIKeyOANHMKFUSBQNTJ-UHFFFAOYSA-N
XLogP5.08
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-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

Related Compounds

2-{2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl}-6-(4-methylphenyl)pyridazin-3(2H)-one
CID 3245318
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 4886630
1-(4-fluorophenyl)-4-[2-oxo-2-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethyl]piperazine
CID 2981137
4-[2-(5-Naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-dihydroquinoxalin-2-one
CID 4847055
2-[3-(2,5-Dimethylphenyl)-6-oxo-1,6-dihydropyridazin-1-YL]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16014483
N-(2,5-Difluorophenyl)-2-[3-(2,5-dimethylphenyl)-6-oxo-1,6-dihydropyridazin-1-YL]butanamide
CID 16014512
N-(2,5-difluorophenyl)-2-[4-(2,5-dimethylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2(1H)-yl]acetamide
CID 16014542
(E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 164619111
2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 7665908
N-(2,4-difluorophenyl)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665971
1-[3-[4-(Dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 164627215
6-(4-Ethylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 7658862

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 46031512) is 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cc1ccc(C)c(C2=NN(C(=O)CN3CCN(c4ccccc4F)CC3)C(c3ccccc3F)C2)c1.
What is the InChIKey of 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is OANHMKFUSBQNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O/c1-20-11-12-21(2)23(17-20)26-18-28(22-7-3-4-8-24(22)30)35(32-26)29(36)19-33-13-15-34(16-14-33)27-10-6-5-9-25(27)31/h3-12,17,28H,13-16,18-19H2,1-2H3.
What are the key properties of 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 488.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46031512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).