4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline

C24H30N4O3S — CID 70681600

IUPAC4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C24H30N4O3S/c1-26(2)20-11-9-19(10-12-20)23-17-21(18-13-15-27(16-14-18)32(4,29)30)25-28(23)22-7-5-6-8-24(22)31-3/h5-12,17-18H,13-16H2,1-4H3
InChIKeyRCYGKSDJIHZDQN-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.75
Rot. Bonds6

About 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline

4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline (PubChem CID 70681600) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline
PubChem CID70681600
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C24H30N4O3S/c1-26(2)20-11-9-19(10-12-20)23-17-21(18-13-15-27(16-14-18)32(4,29)30)25-28(23)22-7-5-6-8-24(22)31-3/h5-12,17-18H,13-16H2,1-4H3
InChIKeyRCYGKSDJIHZDQN-UHFFFAOYSA-N
XLogP3.75
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline (CID 70681600) is 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline is COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline?
The InChIKey is RCYGKSDJIHZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-26(2)20-11-9-19(10-12-20)23-17-21(18-13-15-27(16-14-18)32(4,29)30)25-28(23)22-7-5-6-8-24(22)31-3/h5-12,17-18H,13-16H2,1-4H3.
What are the key properties of 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline?
4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline has a molecular weight of 454.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 70681600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).