2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile

C23H23ClN4O3S — CID 70685866

IUPAC2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C23H23ClN4O3S/c1-31-23-6-4-3-5-21(23)28-22(17-7-8-19(24)18(13-17)15-25)14-20(26-28)16-9-11-27(12-10-16)32(2,29)30/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyFFYXNWZIVHIIFB-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.21
Rot. Bonds5

About 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile

2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile (PubChem CID 70685866) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile
PubChem CID70685866
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C23H23ClN4O3S/c1-31-23-6-4-3-5-21(23)28-22(17-7-8-19(24)18(13-17)15-25)14-20(26-28)16-9-11-27(12-10-16)32(2,29)30/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyFFYXNWZIVHIIFB-UHFFFAOYSA-N
XLogP4.21
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile?
The IUPAC name of 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile (CID 70685866) is 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile?
The canonical SMILES for 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile is COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile?
The InChIKey is FFYXNWZIVHIIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-31-23-6-4-3-5-21(23)28-22(17-7-8-19(24)18(13-17)15-25)14-20(26-28)16-9-11-27(12-10-16)32(2,29)30/h3-8,13-14,16H,9-12H2,1-2H3.
What are the key properties of 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile?
2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile has a molecular weight of 470.98 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 70685866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).