2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone

C12H15ClF3N3O — CID 742296

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCCC1
InChIInChI=1S/C12H15ClF3N3O/c1-8-10(13)11(12(14,15)16)17-19(8)7-9(20)18-5-3-2-4-6-18/h2-7H2,1H3
InChIKeyFHAAFOYHSZXTLS-UHFFFAOYSA-N
MW309.72 g/mol
LogP2.88
Rot. Bonds2

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 742296) has the molecular formula C12H15ClF3N3O and a molecular weight of 309.72 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID742296
Molecular FormulaC12H15ClF3N3O
Molecular Weight309.72 g/mol
Exact Mass309.09
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCCC1
InChIInChI=1S/C12H15ClF3N3O/c1-8-10(13)11(12(14,15)16)17-19(8)7-9(20)18-5-3-2-4-6-18/h2-7H2,1H3
InChIKeyFHAAFOYHSZXTLS-UHFFFAOYSA-N
XLogP2.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 742296) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCCC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is FHAAFOYHSZXTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O/c1-8-10(13)11(12(14,15)16)17-19(8)7-9(20)18-5-3-2-4-6-18/h2-7H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 309.72 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 742296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).