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

C30H33FN4O — CID 93229486

IUPAC1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCN(c4ccccc4F)CC3)[C@H](c3ccccc3C)C2)c(C)c1
InChIInChI=1S/C30H33FN4O/c1-21-12-13-24(23(3)18-21)27-19-29(25-9-5-4-8-22(25)2)35(32-27)30(36)20-33-14-16-34(17-15-33)28-11-7-6-10-26(28)31/h4-13,18,29H,14-17,19-20H2,1-3H3/t29-/m0/s1
InChIKeyYWBMZZDHWMIJRY-LJAQVGFWSA-N
MW484.62 g/mol
LogP5.25
Rot. Bonds5

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

1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 93229486) has the molecular formula C30H33FN4O and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID93229486
Molecular FormulaC30H33FN4O
Molecular Weight484.62 g/mol
Exact Mass484.26
IUPAC Name1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCN(c4ccccc4F)CC3)[C@H](c3ccccc3C)C2)c(C)c1
InChIInChI=1S/C30H33FN4O/c1-21-12-13-24(23(3)18-21)27-19-29(25-9-5-4-8-22(25)2)35(32-27)30(36)20-33-14-16-34(17-15-33)28-11-7-6-10-26(28)31/h4-13,18,29H,14-17,19-20H2,1-3H3/t29-/m0/s1
InChIKeyYWBMZZDHWMIJRY-LJAQVGFWSA-N
XLogP5.25
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
N-(2,5-Difluorophenyl)-2-[3-(2,5-dimethylphenyl)-6-oxo-1,6-dihydropyridazin-1-YL]butanamide
CID 16014512
(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]-2-phenylethanone
CID 164614168
[3-[4-(Dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone
CID 164622933
1-[3-[4-(Dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 164627215
6-(4-fluorophenyl)-2-(1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl)pyridazin-3(2H)-one
CID 49703606

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 93229486) is 1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN3CCN(c4ccccc4F)CC3)[C@H](c3ccccc3C)C2)c(C)c1.
What is the InChIKey of 1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is YWBMZZDHWMIJRY-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33FN4O/c1-21-12-13-24(23(3)18-21)27-19-29(25-9-5-4-8-22(25)2)35(32-27)30(36)20-33-14-16-34(17-15-33)28-11-7-6-10-26(28)31/h4-13,18,29H,14-17,19-20H2,1-3H3/t29-/m0/s1.
What are the key properties of 1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 484.62 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 93229486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).