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

C11H15Cl2F3N4O — CID 21071113

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCNCC1.Cl
InChIInChI=1S/C11H14ClF3N4O.ClH/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;1H
InChIKeyMMCMDBKJFDMLIM-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.72
Rot. Bonds2

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride (PubChem CID 21071113) has the molecular formula C11H15Cl2F3N4O and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride
PubChem CID21071113
Molecular FormulaC11H15Cl2F3N4O
Molecular Weight347.17 g/mol
Exact Mass346.06
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCNCC1.Cl
InChIInChI=1S/C11H14ClF3N4O.ClH/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;1H
InChIKeyMMCMDBKJFDMLIM-UHFFFAOYSA-N
XLogP1.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.72
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;hydrochloride?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride (CID 21071113) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCNCC1.Cl.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride?
The InChIKey is MMCMDBKJFDMLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4O.ClH/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;1H.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone;hydrochloride has a molecular weight of 347.17 g/mol, XLogP of 1.72, 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;hydrochloride is sourced from PubChem (CID 21071113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).