4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine

C22H24ClFN4 — CID 22953817

IUPAC4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine
SMILESCN1CCC(F)(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1(C)C
InChIInChI=1S/C22H24ClFN4/c1-21(2)14-22(24,10-13-28(21)3)20-18(15-8-11-25-12-9-15)19(26-27-20)16-4-6-17(23)7-5-16/h4-9,11-12H,10,13-14H2,1-3H3,(H,26,27)
InChIKeyYTZUNRCONYMNAW-UHFFFAOYSA-N
MW398.91 g/mol
LogP5.46
Rot. Bonds3

About 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine

4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine (PubChem CID 22953817) has the molecular formula C22H24ClFN4 and a molecular weight of 398.91 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine
PubChem CID22953817
Molecular FormulaC22H24ClFN4
Molecular Weight398.91 g/mol
Exact Mass398.17
IUPAC Name4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine
SMILESCN1CCC(F)(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1(C)C
InChIInChI=1S/C22H24ClFN4/c1-21(2)14-22(24,10-13-28(21)3)20-18(15-8-11-25-12-9-15)19(26-27-20)16-4-6-17(23)7-5-16/h4-9,11-12H,10,13-14H2,1-3H3,(H,26,27)
InChIKeyYTZUNRCONYMNAW-UHFFFAOYSA-N
XLogP5.46
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine (CID 22953817) is 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine is CN1CCC(F)(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1(C)C.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine?
The InChIKey is YTZUNRCONYMNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4/c1-21(2)14-22(24,10-13-28(21)3)20-18(15-8-11-25-12-9-15)19(26-27-20)16-4-6-17(23)7-5-16/h4-9,11-12H,10,13-14H2,1-3H3,(H,26,27).
What are the key properties of 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine?
4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine has a molecular weight of 398.91 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-(4-fluoro-1,2,2-trimethylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine is sourced from PubChem (CID 22953817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).