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

C27H32N4O5S — CID 67364464

IUPAC5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccc5c(ccn5C)c4)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H32N4O5S/c1-27(2)25(19-6-9-23(35-4)24(17-19)36-5)28-31(26(27)32)20-11-14-30(15-12-20)37(33,34)21-7-8-22-18(16-21)10-13-29(22)3/h6-10,13,16-17,20H,11-12,14-15H2,1-5H3
InChIKeyLZKLGZZOFZIRFZ-UHFFFAOYSA-N
MW524.64 g/mol
LogP3.62
Rot. Bonds6

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

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one (PubChem CID 67364464) 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-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
PubChem CID67364464
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccc5c(ccn5C)c4)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H32N4O5S/c1-27(2)25(19-6-9-23(35-4)24(17-19)36-5)28-31(26(27)32)20-11-14-30(15-12-20)37(33,34)21-7-8-22-18(16-21)10-13-29(22)3/h6-10,13,16-17,20H,11-12,14-15H2,1-5H3
InChIKeyLZKLGZZOFZIRFZ-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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Related Compounds

N-[(3,4-Dimethoxyphenyl)methyl]-2-[5-(pyrrolidine-1-sulfonyl)-1H-indol-1-YL]propanamide
CID 16022682
N-[(3-Methoxyphenyl)methyl]-3-{5-[(4-methylpiperidin-1-YL)sulfonyl]-1H-indol-1-YL}propanamide
CID 24792778
N-[(3,4-Dimethoxyphenyl)methyl]-2-[5-(piperidine-1-sulfonyl)-1H-indol-1-YL]acetamide
CID 16022807
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[5-(pyrrolidine-1-sulfonyl)-1H-indol-1-YL]acetamide
CID 20918786
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[5-(piperidine-1-sulfonyl)-1H-indol-1-YL]acetamide
CID 16022803
N-[(3-Methoxyphenyl)methyl]-1-[(1-methyl-1H-indol-5-YL)sulfonyl]piperidine-4-carboxamide
CID 16028763
N-[(3-Methoxyphenyl)methyl]-1-[(1-methyl-1H-indol-5-YL)sulfonyl]piperidine-3-carboxamide
CID 16028830
N-[(2,3-Dimethoxyphenyl)methyl]-1-[(1-methyl-1H-indol-5-YL)sulfonyl]piperidine-3-carboxamide
CID 16028848
N-[(2,3-Dimethoxyphenyl)methyl]-2-[5-(piperidine-1-sulfonyl)-1H-indol-1-YL]acetamide
CID 20918886
N-[(4-Ethoxy-3-methoxyphenyl)methyl]-2-[5-(piperidine-1-sulfonyl)-1H-indol-1-YL]acetamide
CID 20918901
N-[(3,4-Dimethoxyphenyl)methyl]-2-{5-[(4-methylpiperidin-1-YL)sulfonyl]-1H-indol-1-YL}acetamide
CID 20918932
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[5-(pyrrolidine-1-sulfonyl)-1H-indol-1-YL]propanamide
CID 20919028

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one (CID 67364464) is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one is COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccc5c(ccn5C)c4)CC3)C(=O)C2(C)C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?
The InChIKey is LZKLGZZOFZIRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-27(2)25(19-6-9-23(35-4)24(17-19)36-5)28-31(26(27)32)20-11-14-30(15-12-20)37(33,34)21-7-8-22-18(16-21)10-13-29(22)3/h6-10,13,16-17,20H,11-12,14-15H2,1-5H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-5-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-5-yl)sulfonylpiperidin-4-yl]pyrazol-3-one is sourced from PubChem (CID 67364464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).