3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid

C25H29N3O7S — CID 46203370

IUPAC3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C25H29N3O7S/c1-25(2)22(16-8-9-20(34-3)21(15-16)35-4)26-28(24(25)31)18-10-12-27(13-11-18)36(32,33)19-7-5-6-17(14-19)23(29)30/h5-9,14-15,18H,10-13H2,1-4H3,(H,29,30)
InChIKeyUPRRAKCPOWPQLC-UHFFFAOYSA-N
MW515.59 g/mol
LogP2.83
Rot. Bonds7

About 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid

3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 46203370) has the molecular formula C25H29N3O7S and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID46203370
Molecular FormulaC25H29N3O7S
Molecular Weight515.59 g/mol
Exact Mass515.17
IUPAC Name3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C25H29N3O7S/c1-25(2)22(16-8-9-20(34-3)21(15-16)35-4)26-28(24(25)31)18-10-12-27(13-11-18)36(32,33)19-7-5-6-17(14-19)23(29)30/h5-9,14-15,18H,10-13H2,1-4H3,(H,29,30)
InChIKeyUPRRAKCPOWPQLC-UHFFFAOYSA-N
XLogP2.83
TPSA125.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid with MolForge

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Related Compounds

5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one
CID 67365323
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
3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4H-pyridazin-6-one
CID 68647684
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
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1,6-naphthyridine-5-carbonyl)piperidin-4-yl]pyrazol-3-one
CID 46204653
2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid
CID 142792732
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
CID 71449885
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid (CID 46203370) is 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid is COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)C(=O)C2(C)C)cc1OC.
What is the InChIKey of 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is UPRRAKCPOWPQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7S/c1-25(2)22(16-8-9-20(34-3)21(15-16)35-4)26-28(24(25)31)18-10-12-27(13-11-18)36(32,33)19-7-5-6-17(14-19)23(29)30/h5-9,14-15,18H,10-13H2,1-4H3,(H,29,30).
What are the key properties of 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid?
3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 515.59 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 46203370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).