1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride

C14H23ClF3N5 — CID 120967984

IUPAC1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCl.FC(F)(F)Cn1cc(CN2CCC(N3CCNCC3)C2)cn1
InChIInChI=1S/C14H22F3N5.ClH/c15-14(16,17)11-22-9-12(7-19-22)8-20-4-1-13(10-20)21-5-2-18-3-6-21;/h7,9,13,18H,1-6,8,10-11H2;1H
InChIKeyJSWVVPUIIYPCRR-UHFFFAOYSA-N
MW353.82 g/mol
LogP1.35
Rot. Bonds4

About 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride

1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride (PubChem CID 120967984) has the molecular formula C14H23ClF3N5 and a molecular weight of 353.82 g/mol. Its IUPAC name is 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
PubChem CID120967984
Molecular FormulaC14H23ClF3N5
Molecular Weight353.82 g/mol
Exact Mass353.16
IUPAC Name1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCl.FC(F)(F)Cn1cc(CN2CCC(N3CCNCC3)C2)cn1
InChIInChI=1S/C14H22F3N5.ClH/c15-14(16,17)11-22-9-12(7-19-22)8-20-4-1-13(10-20)21-5-2-18-3-6-21;/h7,9,13,18H,1-6,8,10-11H2;1H
InChIKeyJSWVVPUIIYPCRR-UHFFFAOYSA-N
XLogP1.35
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The IUPAC name of 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride (CID 120967984) is 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The canonical SMILES for 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride is Cl.FC(F)(F)Cn1cc(CN2CCC(N3CCNCC3)C2)cn1.
What is the InChIKey of 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The InChIKey is JSWVVPUIIYPCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5.ClH/c15-14(16,17)11-22-9-12(7-19-22)8-20-4-1-13(10-20)21-5-2-18-3-6-21;/h7,9,13,18H,1-6,8,10-11H2;1H.
What are the key properties of 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride has a molecular weight of 353.82 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride is sourced from PubChem (CID 120967984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).