(4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone

C13H15F3N4OS — CID 3707797

IUPAC(4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)CC1
InChIInChI=1S/C13H15F3N4OS/c1-18-3-5-20(6-4-18)11(21)9-7-8-10(13(14,15)16)17-19(2)12(8)22-9/h7H,3-6H2,1-2H3
InChIKeyOSIWOKIUAAPDES-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.04
Rot. Bonds1

About (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone

(4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 3707797) has the molecular formula C13H15F3N4OS and a molecular weight of 332.35 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID3707797
Molecular FormulaC13H15F3N4OS
Molecular Weight332.35 g/mol
Exact Mass332.09
IUPAC Name(4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)CC1
InChIInChI=1S/C13H15F3N4OS/c1-18-3-5-20(6-4-18)11(21)9-7-8-10(13(14,15)16)17-19(2)12(8)22-9/h7H,3-6H2,1-2H3
InChIKeyOSIWOKIUAAPDES-UHFFFAOYSA-N
XLogP2.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 3707797) is (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is CN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is OSIWOKIUAAPDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4OS/c1-18-3-5-20(6-4-18)11(21)9-7-8-10(13(14,15)16)17-19(2)12(8)22-9/h7H,3-6H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
(4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 332.35 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 3707797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).