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

C16H17ClF3N5O — CID 58778029

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C16H17ClF3N5O/c1-11-14(17)15(16(18,19)20)22-25(11)10-13(26)24-8-6-23(7-9-24)12-2-4-21-5-3-12/h2-5H,6-10H2,1H3
InChIKeyZOAOUSMAKUORJU-UHFFFAOYSA-N
MW387.79 g/mol
LogP2.61
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (PubChem CID 58778029) has the molecular formula C16H17ClF3N5O and a molecular weight of 387.79 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
PubChem CID58778029
Molecular FormulaC16H17ClF3N5O
Molecular Weight387.79 g/mol
Exact Mass387.11
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C16H17ClF3N5O/c1-11-14(17)15(16(18,19)20)22-25(11)10-13(26)24-8-6-23(7-9-24)12-2-4-21-5-3-12/h2-5H,6-10H2,1H3
InChIKeyZOAOUSMAKUORJU-UHFFFAOYSA-N
XLogP2.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-pyridin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (CID 58778029) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is ZOAOUSMAKUORJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O/c1-11-14(17)15(16(18,19)20)22-25(11)10-13(26)24-8-6-23(7-9-24)12-2-4-21-5-3-12/h2-5H,6-10H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 387.79 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58778029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).