5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one

C27H35N3O5S — CID 67365323

IUPAC5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one
SMILESCCC1(CC)C(=O)N(C2CCN(S(=O)(=O)c3cccc(C)c3)CC2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H35N3O5S/c1-6-27(7-2)25(20-11-12-23(34-4)24(18-20)35-5)28-30(26(27)31)21-13-15-29(16-14-21)36(32,33)22-10-8-9-19(3)17-22/h8-12,17-18,21H,6-7,13-16H2,1-5H3
InChIKeyBCVUNDOVQGOQTB-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.22
Rot. Bonds8

About 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one

5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one (PubChem CID 67365323) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one
PubChem CID67365323
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one
SMILESCCC1(CC)C(=O)N(C2CCN(S(=O)(=O)c3cccc(C)c3)CC2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H35N3O5S/c1-6-27(7-2)25(20-11-12-23(34-4)24(18-20)35-5)28-30(26(27)31)21-13-15-29(16-14-21)36(32,33)22-10-8-9-19(3)17-22/h8-12,17-18,21H,6-7,13-16H2,1-5H3
InChIKeyBCVUNDOVQGOQTB-UHFFFAOYSA-N
XLogP4.22
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4H-pyridazin-6-one
CID 68647684
3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 46203370
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
CID 67364380
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one
CID 46202064
5-(3,4-dimethoxyphenyl)-4-methyl-2-piperidin-4-yl-4-propylpyrazol-3-one
CID 66616510
2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one
CID 46205949
1-(3,4-dimethoxyphenyl)sulfonyl-4-(triazol-2-yl)piperidine
CID 121165181
1-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 25115845
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one (CID 67365323) is 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one is CCC1(CC)C(=O)N(C2CCN(S(=O)(=O)c3cccc(C)c3)CC2)N=C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one?
The InChIKey is BCVUNDOVQGOQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-6-27(7-2)25(20-11-12-23(34-4)24(18-20)35-5)28-30(26(27)31)21-13-15-29(16-14-21)36(32,33)22-10-8-9-19(3)17-22/h8-12,17-18,21H,6-7,13-16H2,1-5H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one has a molecular weight of 513.66 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one is sourced from PubChem (CID 67365323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).