4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine

C22H23Cl2N3O3S — CID 70685862

IUPAC4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
SMILESCOc1c(Cl)cccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N3O3S/c1-30-22-18(24)4-3-5-20(22)27-21(16-6-8-17(23)9-7-16)14-19(25-27)15-10-12-26(13-11-15)31(2,28)29/h3-9,14-15H,10-13H2,1-2H3
InChIKeyPDWGTPYJENVBGQ-UHFFFAOYSA-N
MW480.42 g/mol
LogP4.99
Rot. Bonds5

About 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine

4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine (PubChem CID 70685862) has the molecular formula C22H23Cl2N3O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
PubChem CID70685862
Molecular FormulaC22H23Cl2N3O3S
Molecular Weight480.42 g/mol
Exact Mass479.08
IUPAC Name4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
SMILESCOc1c(Cl)cccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N3O3S/c1-30-22-18(24)4-3-5-20(22)27-21(16-6-8-17(23)9-7-16)14-19(25-27)15-10-12-26(13-11-15)31(2,28)29/h3-9,14-15H,10-13H2,1-2H3
InChIKeyPDWGTPYJENVBGQ-UHFFFAOYSA-N
XLogP4.99
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine (CID 70685862) is 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine is COc1c(Cl)cccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The InChIKey is PDWGTPYJENVBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3S/c1-30-22-18(24)4-3-5-20(22)27-21(16-6-8-17(23)9-7-16)14-19(25-27)15-10-12-26(13-11-15)31(2,28)29/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine has a molecular weight of 480.42 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 70685862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).