4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine

C20H21ClN4O2S — CID 22037702

IUPAC4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine
SMILESCS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C20H21ClN4O2S/c1-28(26,27)25-12-8-16(9-13-25)20-18(14-6-10-22-11-7-14)19(23-24-20)15-2-4-17(21)5-3-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,24)
InChIKeyPDHAKQLCRAEXKE-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.93
Rot. Bonds4

About 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine

4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine (PubChem CID 22037702) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine
PubChem CID22037702
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine
SMILESCS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C20H21ClN4O2S/c1-28(26,27)25-12-8-16(9-13-25)20-18(14-6-10-22-11-7-14)19(23-24-20)15-2-4-17(21)5-3-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,24)
InChIKeyPDHAKQLCRAEXKE-UHFFFAOYSA-N
XLogP3.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine (CID 22037702) is 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine is CS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine?
The InChIKey is PDHAKQLCRAEXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-28(26,27)25-12-8-16(9-13-25)20-18(14-6-10-22-11-7-14)19(23-24-20)15-2-4-17(21)5-3-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,24).
What are the key properties of 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine?
4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine has a molecular weight of 416.93 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine is sourced from PubChem (CID 22037702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).