3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one

C18H21Cl3N4O — CID 19540384

IUPAC3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(Cn1cc(Cl)cn1)C(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H21Cl3N4O/c1-13(10-25-12-15(19)9-22-25)18(26)24-6-4-23(5-7-24)11-14-2-3-16(20)17(21)8-14/h2-3,8-9,12-13H,4-7,10-11H2,1H3
InChIKeyZLPZEAPFELHYQG-UHFFFAOYSA-N
MW415.75 g/mol
LogP3.82
Rot. Bonds5

About 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one

3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 19540384) has the molecular formula C18H21Cl3N4O and a molecular weight of 415.75 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID19540384
Molecular FormulaC18H21Cl3N4O
Molecular Weight415.75 g/mol
Exact Mass414.08
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(Cn1cc(Cl)cn1)C(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H21Cl3N4O/c1-13(10-25-12-15(19)9-22-25)18(26)24-6-4-23(5-7-24)11-14-2-3-16(20)17(21)8-14/h2-3,8-9,12-13H,4-7,10-11H2,1H3
InChIKeyZLPZEAPFELHYQG-UHFFFAOYSA-N
XLogP3.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.75
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromopyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540288
3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540291
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540245
3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 110281112
(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 39891762
2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504657
(2R)-2-(4-chloropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 95895449
3-(4-chloropyrazol-1-yl)-1-[2-(6-fluoroisoquinolin-3-yl)morpholin-4-yl]-2-methylpropan-1-one
CID 110218682
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 19478074
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 19540384) is 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one is CC(Cn1cc(Cl)cn1)C(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZLPZEAPFELHYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3N4O/c1-13(10-25-12-15(19)9-22-25)18(26)24-6-4-23(5-7-24)11-14-2-3-16(20)17(21)8-14/h2-3,8-9,12-13H,4-7,10-11H2,1H3.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 415.75 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 19540384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).