(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone

C35H33FN4O — CID 42758480

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C35H33FN4O/c1-25-13-18-32(26(2)23-25)40-33(24-31(37-40)27-14-16-30(36)17-15-27)35(41)39-21-19-38(20-22-39)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,23-24,34H,19-22H2,1-2H3
InChIKeyBWYGKAZTSJFTKY-UHFFFAOYSA-N
MW544.67 g/mol
LogP6.84
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone (PubChem CID 42758480) has the molecular formula C35H33FN4O and a molecular weight of 544.67 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone
PubChem CID42758480
Molecular FormulaC35H33FN4O
Molecular Weight544.67 g/mol
Exact Mass544.26
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C35H33FN4O/c1-25-13-18-32(26(2)23-25)40-33(24-31(37-40)27-14-16-30(36)17-15-27)35(41)39-21-19-38(20-22-39)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,23-24,34H,19-22H2,1-2H3
InChIKeyBWYGKAZTSJFTKY-UHFFFAOYSA-N
XLogP6.84
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 5097283
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]pyrazole-5-carboxamide
CID 7337494
[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4314396
(4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
CID 5144402
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
1-[4-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 5003812
(4-benzhydrylpiperazin-1-yl)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 20953289
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
(4-benzhydrylpiperazin-1-yl)-[3-(furan-2-yl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 1053847
(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
CID 42758695
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 812159

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone (CID 42758480) is (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone is Cc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone?
The InChIKey is BWYGKAZTSJFTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O/c1-25-13-18-32(26(2)23-25)40-33(24-31(37-40)27-14-16-30(36)17-15-27)35(41)39-21-19-38(20-22-39)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,23-24,34H,19-22H2,1-2H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone has a molecular weight of 544.67 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 42758480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).