(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone

C22H31N3O5S — CID 22578982

IUPAC(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
SMILESCCOc1ccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1OCC
InChIInChI=1S/C22H31N3O5S/c1-6-29-19-9-8-18(14-20(19)30-7-2)22(26)25-17(5)21(16(4)23-25)31(27,28)24-12-10-15(3)11-13-24/h8-9,14-15H,6-7,10-13H2,1-5H3
InChIKeySCEDYJUABYKZJN-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.41
Rot. Bonds7

About (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone

(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone (PubChem CID 22578982) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
PubChem CID22578982
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
SMILESCCOc1ccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1OCC
InChIInChI=1S/C22H31N3O5S/c1-6-29-19-9-8-18(14-20(19)30-7-2)22(26)25-17(5)21(16(4)23-25)31(27,28)24-12-10-15(3)11-13-24/h8-9,14-15H,6-7,10-13H2,1-5H3
InChIKeySCEDYJUABYKZJN-UHFFFAOYSA-N
XLogP3.41
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-(4-ethoxyphenyl)methanone
CID 27652480
(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-(2-ethoxyphenyl)methanone
CID 18565315
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(2-ethoxyphenyl)methanone
CID 27655873
(3,4-diethoxyphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674291
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone
CID 27453157
cyclohexyl-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 16896655
2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 9474570
2-cyclohexyl-1-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]ethanone
CID 18565358
1-(2-ethoxy-5-methylphenyl)sulfonyl-4-methylpiperidine
CID 47000966
3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-(4-ethoxyphenyl)propanamide
CID 46345116
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195
2-(2,4-dimethylphenoxy)-1-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)ethanone
CID 18565362

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone (CID 22578982) is (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone is CCOc1ccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone?
The InChIKey is SCEDYJUABYKZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-6-29-19-9-8-18(14-20(19)30-7-2)22(26)25-17(5)21(16(4)23-25)31(27,28)24-12-10-15(3)11-13-24/h8-9,14-15H,6-7,10-13H2,1-5H3.
What are the key properties of (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone?
(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone has a molecular weight of 449.57 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone is sourced from PubChem (CID 22578982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).