1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C24H24ClF3N4O — CID 1113741

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H24ClF3N4O/c1-17-21(25)23(24(26,27)28)29-32(17)16-20(33)30-12-14-31(15-13-30)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,22H,12-16H2,1H3
InChIKeyDGKLYFVDIYJAGU-UHFFFAOYSA-N
MW476.93 g/mol
LogP4.80
Rot. Bonds5

About 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 1113741) has the molecular formula C24H24ClF3N4O and a molecular weight of 476.93 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID1113741
Molecular FormulaC24H24ClF3N4O
Molecular Weight476.93 g/mol
Exact Mass476.16
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H24ClF3N4O/c1-17-21(25)23(24(26,27)28)29-32(17)16-20(33)30-12-14-31(15-13-30)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,22H,12-16H2,1H3
InChIKeyDGKLYFVDIYJAGU-UHFFFAOYSA-N
XLogP4.80
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 1113741) is 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is DGKLYFVDIYJAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O/c1-17-21(25)23(24(26,27)28)29-32(17)16-20(33)30-12-14-31(15-13-30)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,22H,12-16H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 476.93 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 1113741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).