[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate

C15H17BrN2O3S — CID 168945269

IUPAC[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(n3cc(Br)cn3)C2)cc1
InChIInChI=1S/C15H17BrN2O3S/c1-11-2-6-15(7-3-11)22(19,20)21-14-5-4-13(8-14)18-10-12(16)9-17-18/h2-3,6-7,9-10,13-14H,4-5,8H2,1H3
InChIKeyORNCDEGOIBEEEC-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.45
Rot. Bonds4

About [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate

[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate (PubChem CID 168945269) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate
PubChem CID168945269
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(n3cc(Br)cn3)C2)cc1
InChIInChI=1S/C15H17BrN2O3S/c1-11-2-6-15(7-3-11)22(19,20)21-14-5-4-13(8-14)18-10-12(16)9-17-18/h2-3,6-7,9-10,13-14H,4-5,8H2,1H3
InChIKeyORNCDEGOIBEEEC-UHFFFAOYSA-N
XLogP3.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.45
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

[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate
CID 177051957
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate
CID 87547931
[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane
CID 161470733
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 89368962
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 87147417
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
CID 15279374

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate (CID 168945269) is [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(n3cc(Br)cn3)C2)cc1.
What is the InChIKey of [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is ORNCDEGOIBEEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-11-2-6-15(7-3-11)22(19,20)21-14-5-4-13(8-14)18-10-12(16)9-17-18/h2-3,6-7,9-10,13-14H,4-5,8H2,1H3.
What are the key properties of [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate?
[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 385.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 168945269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).