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

C17H16ClF5N4O — CID 21071079

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H16ClF5N4O/c1-10-15(18)16(17(21,22)23)24-27(10)9-14(28)26-6-4-25(5-7-26)11-2-3-12(19)13(20)8-11/h2-3,8H,4-7,9H2,1H3
InChIKeyLNHPFCCYGSZDMD-UHFFFAOYSA-N
MW422.79 g/mol
LogP3.49
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone (PubChem CID 21071079) has the molecular formula C17H16ClF5N4O and a molecular weight of 422.79 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
PubChem CID21071079
Molecular FormulaC17H16ClF5N4O
Molecular Weight422.79 g/mol
Exact Mass422.09
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H16ClF5N4O/c1-10-15(18)16(17(21,22)23)24-27(10)9-14(28)26-6-4-25(5-7-26)11-2-3-12(19)13(20)8-11/h2-3,8H,4-7,9H2,1H3
InChIKeyLNHPFCCYGSZDMD-UHFFFAOYSA-N
XLogP3.49
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone (CID 21071079) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is LNHPFCCYGSZDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF5N4O/c1-10-15(18)16(17(21,22)23)24-27(10)9-14(28)26-6-4-25(5-7-26)11-2-3-12(19)13(20)8-11/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 422.79 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).