2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

C17H27ClF3N5O — CID 120995196

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C17H26F3N5O.ClH/c1-12-15(13(2)25(22-12)11-17(18,19)20)9-16(26)24-6-3-14(10-24)23-7-4-21-5-8-23;/h14,21H,3-11H2,1-2H3;1H
InChIKeyIPSBOXFSMFMMSI-UHFFFAOYSA-N
MW409.88 g/mol
LogP1.53
Rot. Bonds4

About 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (PubChem CID 120995196) has the molecular formula C17H27ClF3N5O and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
PubChem CID120995196
Molecular FormulaC17H27ClF3N5O
Molecular Weight409.88 g/mol
Exact Mass409.19
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C17H26F3N5O.ClH/c1-12-15(13(2)25(22-12)11-17(18,19)20)9-16(26)24-6-3-14(10-24)23-7-4-21-5-8-23;/h14,21H,3-11H2,1-2H3;1H
InChIKeyIPSBOXFSMFMMSI-UHFFFAOYSA-N
XLogP1.53
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (CID 120995196) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCC(N2CCNCC2)C1.Cl.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The InChIKey is IPSBOXFSMFMMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O.ClH/c1-12-15(13(2)25(22-12)11-17(18,19)20)9-16(26)24-6-3-14(10-24)23-7-4-21-5-8-23;/h14,21H,3-11H2,1-2H3;1H.
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride has a molecular weight of 409.88 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120995196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).