[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate

C17H19F3N2O3S — CID 177051957

IUPAC[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(n3cc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C17H19F3N2O3S/c1-12-2-8-16(9-3-12)26(23,24)25-15-6-4-14(5-7-15)22-11-13(10-21-22)17(18,19)20/h2-3,8-11,14-15H,4-7H2,1H3
InChIKeyWJKDHUHWADRFMF-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.10
Rot. Bonds4

About [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate

[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 177051957) has the molecular formula C17H19F3N2O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate
PubChem CID177051957
Molecular FormulaC17H19F3N2O3S
Molecular Weight388.41 g/mol
Exact Mass388.11
IUPAC Name[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(n3cc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C17H19F3N2O3S/c1-12-2-8-16(9-3-12)26(23,24)25-15-6-4-14(5-7-15)22-11-13(10-21-22)17(18,19)20/h2-3,8-11,14-15H,4-7H2,1H3
InChIKeyWJKDHUHWADRFMF-UHFFFAOYSA-N
XLogP4.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate
CID 168945269
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 87147417
[1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 154680576
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate
CID 87547931
[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
CID 15279374
ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
CID 86762206
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 89368962
[4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 138682829
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate (CID 177051957) is [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(n3cc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is WJKDHUHWADRFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3S/c1-12-2-8-16(9-3-12)26(23,24)25-15-6-4-14(5-7-15)22-11-13(10-21-22)17(18,19)20/h2-3,8-11,14-15H,4-7H2,1H3.
What are the key properties of [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate?
[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 388.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 177051957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).