[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone

C21H18Cl4N4O — CID 19515115

IUPAC[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H18Cl4N4O/c22-15-3-1-13(9-17(15)24)12-28-5-7-29(8-6-28)21(30)20-11-19(26-27-20)14-2-4-16(23)18(25)10-14/h1-4,9-11H,5-8,12H2,(H,26,27)
InChIKeyIUCPUDZRJFJAFF-UHFFFAOYSA-N
MW484.21 g/mol
LogP5.65
Rot. Bonds4

About [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone

[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 19515115) has the molecular formula C21H18Cl4N4O and a molecular weight of 484.21 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID19515115
Molecular FormulaC21H18Cl4N4O
Molecular Weight484.21 g/mol
Exact Mass482.02
IUPAC Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H18Cl4N4O/c22-15-3-1-13(9-17(15)24)12-28-5-7-29(8-6-28)21(30)20-11-19(26-27-20)14-2-4-16(23)18(25)10-14/h1-4,9-11H,5-8,12H2,(H,26,27)
InChIKeyIUCPUDZRJFJAFF-UHFFFAOYSA-N
XLogP5.65
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.21
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515043
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514998
[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19515045
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514994
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513655
[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19515133
3-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117463545
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515001
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19515009
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515077

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone (CID 19515115) is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is IUCPUDZRJFJAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl4N4O/c22-15-3-1-13(9-17(15)24)12-28-5-7-29(8-6-28)21(30)20-11-19(26-27-20)14-2-4-16(23)18(25)10-14/h1-4,9-11H,5-8,12H2,(H,26,27).
What are the key properties of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone?
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 484.21 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 19515115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).