5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one

C27H30N4O5S — CID 118321891

IUPAC5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H30N4O5S/c1-27(2)25(19-7-10-23(35-3)24(17-19)36-4)29-31(26(27)32)20-11-14-30(15-12-20)37(33,34)21-8-9-22-18(16-21)6-5-13-28-22/h5-10,13,16-17,20H,11-12,14-15H2,1-4H3
InChIKeyARAAQIDGMGGWGT-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.68
Rot. Bonds6

About 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one (PubChem CID 118321891) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one
PubChem CID118321891
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H30N4O5S/c1-27(2)25(19-7-10-23(35-3)24(17-19)36-4)29-31(26(27)32)20-11-14-30(15-12-20)37(33,34)21-8-9-22-18(16-21)6-5-13-28-22/h5-10,13,16-17,20H,11-12,14-15H2,1-4H3
InChIKeyARAAQIDGMGGWGT-UHFFFAOYSA-N
XLogP3.68
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one (CID 118321891) is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one is COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C(=O)C2(C)C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
The InChIKey is ARAAQIDGMGGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-27(2)25(19-7-10-23(35-3)24(17-19)36-4)29-31(26(27)32)20-11-14-30(15-12-20)37(33,34)21-8-9-22-18(16-21)6-5-13-28-22/h5-10,13,16-17,20H,11-12,14-15H2,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one has a molecular weight of 522.63 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-6-ylsulfonylpiperidin-4-yl)pyrazol-3-one is sourced from PubChem (CID 118321891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).