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

C16H18ClF3N6OS — CID 21071077

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCSc1nccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)n1
InChIInChI=1S/C16H18ClF3N6OS/c1-10-13(17)14(16(18,19)20)23-26(10)9-12(27)25-7-5-24(6-8-25)11-3-4-21-15(22-11)28-2/h3-4H,5-9H2,1-2H3
InChIKeyHWHCGNZMTWWFGG-UHFFFAOYSA-N
MW434.88 g/mol
LogP2.72
Rot. Bonds4

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 21071077) has the molecular formula C16H18ClF3N6OS and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID21071077
Molecular FormulaC16H18ClF3N6OS
Molecular Weight434.88 g/mol
Exact Mass434.09
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCSc1nccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)n1
InChIInChI=1S/C16H18ClF3N6OS/c1-10-13(17)14(16(18,19)20)23-26(10)9-12(27)25-7-5-24(6-8-25)11-3-4-21-15(22-11)28-2/h3-4H,5-9H2,1-2H3
InChIKeyHWHCGNZMTWWFGG-UHFFFAOYSA-N
XLogP2.72
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 21071077) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone is CSc1nccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)n1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is HWHCGNZMTWWFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6OS/c1-10-13(17)14(16(18,19)20)23-26(10)9-12(27)25-7-5-24(6-8-25)11-3-4-21-15(22-11)28-2/h3-4H,5-9H2,1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 434.88 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).