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

C14H21F3N4O3S — CID 170144103

IUPAC1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C14H21F3N4O3S/c1-19-13(8-12(18-19)14(15,16)17)25(22,23)21-5-3-20(4-6-21)9-11-2-7-24-10-11/h8,11H,2-7,9-10H2,1H3
InChIKeyLJTDDYGGVDIUNF-UHFFFAOYSA-N
MW382.41 g/mol
LogP0.78
Rot. Bonds4

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

1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine (PubChem CID 170144103) 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-(oxolan-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine
PubChem CID170144103
Molecular FormulaC14H21F3N4O3S
Molecular Weight382.41 g/mol
Exact Mass382.13
IUPAC Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C14H21F3N4O3S/c1-19-13(8-12(18-19)14(15,16)17)25(22,23)21-5-3-20(4-6-21)9-11-2-7-24-10-11/h8,11H,2-7,9-10H2,1H3
InChIKeyLJTDDYGGVDIUNF-UHFFFAOYSA-N
XLogP0.78
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine
CID 170144144
1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine
CID 170144116
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxetan-3-ylmethyl)piperazine
CID 170143940
3,5-dimethyl-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 75461225
4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
CID 174173548
4-[(6R)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
CID 174173595
1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 59356398
1-(oxolan-3-ylmethyl)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine
CID 71927080
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
N,1,5-trimethyl-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]pyrazole-3-carboxamide
CID 172899868
1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole
CID 146106601
N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine
CID 169161414

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine?
The IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine (CID 170144103) is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine.
What is the SMILES notation for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine?
The canonical SMILES for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCN(CC2CCOC2)CC1.
What is the InChIKey of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine?
The InChIKey is LJTDDYGGVDIUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3S/c1-19-13(8-12(18-19)14(15,16)17)25(22,23)21-5-3-20(4-6-21)9-11-2-7-24-10-11/h8,11H,2-7,9-10H2,1H3.
What are the key properties of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine?
1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxolan-3-ylmethyl)piperazine has a molecular weight of 382.41 g/mol, XLogP of 0.78, 4 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-(oxolan-3-ylmethyl)piperazine is sourced from PubChem (CID 170144103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).