[2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate

C17H18ClN3O3S — CID 172784815

IUPAC[2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCCC1CN(c2ncccc2Cl)N=C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18ClN3O3S/c1-3-13-11-21(16-15(18)5-4-10-19-16)20-17(13)24-25(22,23)14-8-6-12(2)7-9-14/h4-10,13H,3,11H2,1-2H3
InChIKeyOTCNKMADRLJVFO-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.61
Rot. Bonds4

About [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate

[2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 172784815) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID172784815
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name[2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCCC1CN(c2ncccc2Cl)N=C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18ClN3O3S/c1-3-13-11-21(16-15(18)5-4-10-19-16)20-17(13)24-25(22,23)14-8-6-12(2)7-9-14/h4-10,13H,3,11H2,1-2H3
InChIKeyOTCNKMADRLJVFO-UHFFFAOYSA-N
XLogP3.61
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate (CID 172784815) is [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate is CCC1CN(c2ncccc2Cl)N=C1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is OTCNKMADRLJVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-3-13-11-21(16-15(18)5-4-10-19-16)20-17(13)24-25(22,23)14-8-6-12(2)7-9-14/h4-10,13H,3,11H2,1-2H3.
What are the key properties of [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate?
[2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 379.87 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 172784815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).