1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine

C14H21F3N4O3S — CID 170143207

IUPAC1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C14H21F3N4O3S/c1-19-13(10-12(18-19)14(15,16)17)25(22,23)21-6-4-20(5-7-21)11-2-8-24-9-3-11/h10-11H,2-9H2,1H3
InChIKeyKSDWRKBTMXENMY-UHFFFAOYSA-N
MW382.41 g/mol
LogP0.92
Rot. Bonds3

About 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine

1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine (PubChem CID 170143207) has the molecular formula C14H21F3N4O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine
PubChem CID170143207
Molecular FormulaC14H21F3N4O3S
Molecular Weight382.41 g/mol
Exact Mass382.13
IUPAC Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C14H21F3N4O3S/c1-19-13(10-12(18-19)14(15,16)17)25(22,23)21-6-4-20(5-7-21)11-2-8-24-9-3-11/h10-11H,2-9H2,1H3
InChIKeyKSDWRKBTMXENMY-UHFFFAOYSA-N
XLogP0.92
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine (CID 170143207) is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine?
The InChIKey is KSDWRKBTMXENMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3S/c1-19-13(10-12(18-19)14(15,16)17)25(22,23)21-6-4-20(5-7-21)11-2-8-24-9-3-11/h10-11H,2-9H2,1H3.
What are the key properties of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine?
1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine has a molecular weight of 382.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 170143207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).