[1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate

C20H23N3O4S — CID 59961836

IUPAC[1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate
SMILESCc1nc2c(C)ccc(C(=O)c3c(C)nn(C)c3OS(C)(=O)=O)c2c(C)c1C
InChIInChI=1S/C20H23N3O4S/c1-10-8-9-15(16-12(3)11(2)13(4)21-18(10)16)19(24)17-14(5)22-23(6)20(17)27-28(7,25)26/h8-9H,1-7H3
InChIKeyWGYIJKVCRMXGMJ-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.08
Rot. Bonds4

About [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate

[1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate (PubChem CID 59961836) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate
PubChem CID59961836
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate
SMILESCc1nc2c(C)ccc(C(=O)c3c(C)nn(C)c3OS(C)(=O)=O)c2c(C)c1C
InChIInChI=1S/C20H23N3O4S/c1-10-8-9-15(16-12(3)11(2)13(4)21-18(10)16)19(24)17-14(5)22-23(6)20(17)27-28(7,25)26/h8-9H,1-7H3
InChIKeyWGYIJKVCRMXGMJ-UHFFFAOYSA-N
XLogP3.08
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate?
The IUPAC name of [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate (CID 59961836) is [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate.
What is the SMILES notation for [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate?
The canonical SMILES for [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate is Cc1nc2c(C)ccc(C(=O)c3c(C)nn(C)c3OS(C)(=O)=O)c2c(C)c1C.
What is the InChIKey of [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate?
The InChIKey is WGYIJKVCRMXGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-10-8-9-15(16-12(3)11(2)13(4)21-18(10)16)19(24)17-14(5)22-23(6)20(17)27-28(7,25)26/h8-9H,1-7H3.
What are the key properties of [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate?
[1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate has a molecular weight of 401.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate is sourced from PubChem (CID 59961836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).