[4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate

C20H17N3O3S — CID 24827279

IUPAC[4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c(-n4ccc(C)n4)ccnc23)cc1
InChIInChI=1S/C20H17N3O3S/c1-14-6-8-16(9-7-14)27(24,25)26-19-5-3-4-17-18(10-12-21-20(17)19)23-13-11-15(2)22-23/h3-13H,1-2H3
InChIKeyJNQHRWZHAGEKDT-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.81
Rot. Bonds4

About [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate

[4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate (PubChem CID 24827279) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate
PubChem CID24827279
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name[4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c(-n4ccc(C)n4)ccnc23)cc1
InChIInChI=1S/C20H17N3O3S/c1-14-6-8-16(9-7-14)27(24,25)26-19-5-3-4-17-18(10-12-21-20(17)19)23-13-11-15(2)22-23/h3-13H,1-2H3
InChIKeyJNQHRWZHAGEKDT-UHFFFAOYSA-N
XLogP3.81
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.81
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 [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate (CID 24827279) is [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc3c(-n4ccc(C)n4)ccnc23)cc1.
What is the InChIKey of [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate?
The InChIKey is JNQHRWZHAGEKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-14-6-8-16(9-7-14)27(24,25)26-19-5-3-4-17-18(10-12-21-20(17)19)23-13-11-15(2)22-23/h3-13H,1-2H3.
What are the key properties of [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate?
[4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 379.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 24827279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).