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

C11H14ClF3N4O — CID 21071112

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCNCC1
InChIInChI=1S/C11H14ClF3N4O/c1-7-9(12)10(11(13,14)15)17-19(7)6-8(20)18-4-2-16-3-5-18/h16H,2-6H2,1H3
InChIKeyUMDBLFLJZDATRX-UHFFFAOYSA-N
MW310.71 g/mol
LogP1.30
Rot. Bonds2

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone (PubChem CID 21071112) has the molecular formula C11H14ClF3N4O and a molecular weight of 310.71 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone
PubChem CID21071112
Molecular FormulaC11H14ClF3N4O
Molecular Weight310.71 g/mol
Exact Mass310.08
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCNCC1
InChIInChI=1S/C11H14ClF3N4O/c1-7-9(12)10(11(13,14)15)17-19(7)6-8(20)18-4-2-16-3-5-18/h16H,2-6H2,1H3
InChIKeyUMDBLFLJZDATRX-UHFFFAOYSA-N
XLogP1.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 51.30
H-Bond Donors ≤ 51
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-piperazin-1-ylethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone (CID 21071112) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCNCC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone?
The InChIKey is UMDBLFLJZDATRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4O/c1-7-9(12)10(11(13,14)15)17-19(7)6-8(20)18-4-2-16-3-5-18/h16H,2-6H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone has a molecular weight of 310.71 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 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-piperazin-1-ylethanone is sourced from PubChem (CID 21071112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).