4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine

C26H33N3O3S — CID 70685863

IUPAC4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33N3O3S/c1-26(2,3)21-12-10-20(11-13-21)24-18-22(19-14-16-28(17-15-19)33(5,30)31)27-29(24)23-8-6-7-9-25(23)32-4/h6-13,18-19H,14-17H2,1-5H3
InChIKeyGIABVYSFYCKELS-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.98
Rot. Bonds5

About 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine

4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine (PubChem CID 70685863) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
PubChem CID70685863
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33N3O3S/c1-26(2,3)21-12-10-20(11-13-21)24-18-22(19-14-16-28(17-15-19)33(5,30)31)27-29(24)23-8-6-7-9-25(23)32-4/h6-13,18-19H,14-17H2,1-5H3
InChIKeyGIABVYSFYCKELS-UHFFFAOYSA-N
XLogP4.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2-Methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile
CID 73292925
N-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4-(2-methoxyphenyl)-1-piperazinamine
CID 5727548
4-[5-(4-Chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
CID 60143325
4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline
CID 70681600
4-[5-(4-Fluorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
CID 70683716
4-[1-(3-Chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
CID 70685862
4-[1-(2-Methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
CID 70685864
4-[5-(2,4-Dichlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
CID 70685865
2-Chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile
CID 70685866
4-[5-(4-Chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine
CID 70687990
4-[5-(4-Chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-propan-2-ylsulfonylpiperidine
CID 70687991
4-[5-[4-Chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
CID 70687992

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine (CID 70685863) is 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine is COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The InChIKey is GIABVYSFYCKELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-26(2,3)21-12-10-20(11-13-21)24-18-22(19-14-16-28(17-15-19)33(5,30)31)27-29(24)23-8-6-7-9-25(23)32-4/h6-13,18-19H,14-17H2,1-5H3.
What are the key properties of 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine has a molecular weight of 467.64 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylphenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 70685863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).