4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine

C22H20Cl3N3 — CID 11224258

IUPAC4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine
SMILESClc1cccc(-n2nc(/C=C/c3c(Cl)cccc3Cl)cc2C2CCNCC2)c1
InChIInChI=1S/C22H20Cl3N3/c23-16-3-1-4-18(13-16)28-22(15-9-11-26-12-10-15)14-17(27-28)7-8-19-20(24)5-2-6-21(19)25/h1-8,13-15,26H,9-12H2/b8-7+
InChIKeyKPHUACXXKHOGTE-BQYQJAHWSA-N
MW432.78 g/mol
LogP6.47
Rot. Bonds4

About 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine

4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine (PubChem CID 11224258) has the molecular formula C22H20Cl3N3 and a molecular weight of 432.78 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine
PubChem CID11224258
Molecular FormulaC22H20Cl3N3
Molecular Weight432.78 g/mol
Exact Mass431.07
IUPAC Name4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine
SMILESClc1cccc(-n2nc(/C=C/c3c(Cl)cccc3Cl)cc2C2CCNCC2)c1
InChIInChI=1S/C22H20Cl3N3/c23-16-3-1-4-18(13-16)28-22(15-9-11-26-12-10-15)14-17(27-28)7-8-19-20(24)5-2-6-21(19)25/h1-8,13-15,26H,9-12H2/b8-7+
InChIKeyKPHUACXXKHOGTE-BQYQJAHWSA-N
XLogP6.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine?
The IUPAC name of 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine (CID 11224258) is 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine?
The canonical SMILES for 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine is Clc1cccc(-n2nc(/C=C/c3c(Cl)cccc3Cl)cc2C2CCNCC2)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine?
The InChIKey is KPHUACXXKHOGTE-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H20Cl3N3/c23-16-3-1-4-18(13-16)28-22(15-9-11-26-12-10-15)14-17(27-28)7-8-19-20(24)5-2-6-21(19)25/h1-8,13-15,26H,9-12H2/b8-7+.
What are the key properties of 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine?
4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine has a molecular weight of 432.78 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)-3-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-5-yl]piperidine is sourced from PubChem (CID 11224258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).