(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone

C26H24ClN3OS — CID 4587521

IUPAC(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2cccs2)nn1-c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H24ClN3OS/c27-21-8-10-22(11-9-21)30-24(18-23(28-30)25-7-4-16-32-25)26(31)29-14-12-20(13-15-29)17-19-5-2-1-3-6-19/h1-11,16,18,20H,12-15,17H2
InChIKeyJVMZILIFWFXZHQ-UHFFFAOYSA-N
MW462.02 g/mol
LogP6.35
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone (PubChem CID 4587521) has the molecular formula C26H24ClN3OS and a molecular weight of 462.02 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
PubChem CID4587521
Molecular FormulaC26H24ClN3OS
Molecular Weight462.02 g/mol
Exact Mass461.13
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2cccs2)nn1-c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H24ClN3OS/c27-21-8-10-22(11-9-21)30-24(18-23(28-30)25-7-4-16-32-25)26(31)29-14-12-20(13-15-29)17-19-5-2-1-3-6-19/h1-11,16,18,20H,12-15,17H2
InChIKeyJVMZILIFWFXZHQ-UHFFFAOYSA-N
XLogP6.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxypiperidin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 9245712
[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761815
(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-(furan-2-yl)pyrazol-5-yl]methanone
CID 46120011
[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 5029102
1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 4285307
[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42662964
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812780
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761837
[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3941269
(2-methylmorpholin-4-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 17491687
[1-(3-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3957746
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 5013335

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone (CID 4587521) is (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone is O=C(c1cc(-c2cccs2)nn1-c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone?
The InChIKey is JVMZILIFWFXZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3OS/c27-21-8-10-22(11-9-21)30-24(18-23(28-30)25-7-4-16-32-25)26(31)29-14-12-20(13-15-29)17-19-5-2-1-3-6-19/h1-11,16,18,20H,12-15,17H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone has a molecular weight of 462.02 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone is sourced from PubChem (CID 4587521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).