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

C27H32N4O5S — CID 67364380

IUPAC5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5c4ccn5C)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H32N4O5S/c1-27(2)25(18-9-10-22(35-4)23(17-18)36-5)28-31(26(27)32)19-11-15-30(16-12-19)37(33,34)24-8-6-7-21-20(24)13-14-29(21)3/h6-10,13-14,17,19H,11-12,15-16H2,1-5H3
InChIKeyDEOVWAVORWQHTB-UHFFFAOYSA-N
MW524.64 g/mol
LogP3.62
Rot. Bonds6

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

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one (PubChem CID 67364380) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
PubChem CID67364380
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5c4ccn5C)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H32N4O5S/c1-27(2)25(18-9-10-22(35-4)23(17-18)36-5)28-31(26(27)32)19-11-15-30(16-12-19)37(33,34)24-8-6-7-21-20(24)13-14-29(21)3/h6-10,13-14,17,19H,11-12,15-16H2,1-5H3
InChIKeyDEOVWAVORWQHTB-UHFFFAOYSA-N
XLogP3.62
TPSA93.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 53.62
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-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one (CID 67364380) is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one is COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5c4ccn5C)CC3)C(=O)C2(C)C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?
The InChIKey is DEOVWAVORWQHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-27(2)25(18-9-10-22(35-4)23(17-18)36-5)28-31(26(27)32)19-11-15-30(16-12-19)37(33,34)24-8-6-7-21-20(24)13-14-29(21)3/h6-10,13-14,17,19H,11-12,15-16H2,1-5H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one has a molecular weight of 524.64 g/mol, XLogP of 3.62, 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-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one is sourced from PubChem (CID 67364380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).