[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C27H26ClN5O — CID 55493749

IUPAC[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C27H26ClN5O/c28-24-10-8-23(9-11-24)26-25(20-33(30-26)19-21-5-2-1-3-6-21)27(34)32-15-13-31(14-16-32)18-22-7-4-12-29-17-22/h1-12,17,20H,13-16,18-19H2
InChIKeyYZBGXEKAZPFEJE-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.60
Rot. Bonds6

About [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55493749) has the molecular formula C27H26ClN5O and a molecular weight of 471.99 g/mol. Its IUPAC name is [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID55493749
Molecular FormulaC27H26ClN5O
Molecular Weight471.99 g/mol
Exact Mass471.18
IUPAC Name[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C27H26ClN5O/c28-24-10-8-23(9-11-24)26-25(20-33(30-26)19-21-5-2-1-3-6-21)27(34)32-15-13-31(14-16-32)18-22-7-4-12-29-17-22/h1-12,17,20H,13-16,18-19H2
InChIKeyYZBGXEKAZPFEJE-UHFFFAOYSA-N
XLogP4.60
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide
CID 36521915
(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
CID 8891327
1-[4-(1-benzyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24675770
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417240
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
(2,3-dichlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19574158
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
CID 8006130
(1,3-diphenylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226122
4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]morpholine-2-carboxamide
CID 60607152
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 55493749) is [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is YZBGXEKAZPFEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O/c28-24-10-8-23(9-11-24)26-25(20-33(30-26)19-21-5-2-1-3-6-21)27(34)32-15-13-31(14-16-32)18-22-7-4-12-29-17-22/h1-12,17,20H,13-16,18-19H2.
What are the key properties of [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 471.99 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55493749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).