[1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C20H26Cl2N4O — CID 83283720

IUPAC[1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)c(CC(C)C)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H26Cl2N4O/c1-13(2)11-18-19(20(27)25-9-7-24(4)8-10-25)14(3)26(23-18)15-5-6-16(21)17(22)12-15/h5-6,12-13H,7-11H2,1-4H3
InChIKeyLFZUUFPLRKFMAE-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.07
Rot. Bonds4

About [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 83283720) has the molecular formula C20H26Cl2N4O and a molecular weight of 409.36 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID83283720
Molecular FormulaC20H26Cl2N4O
Molecular Weight409.36 g/mol
Exact Mass408.15
IUPAC Name[1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)c(CC(C)C)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H26Cl2N4O/c1-13(2)11-18-19(20(27)25-9-7-24(4)8-10-25)14(3)26(23-18)15-5-6-16(21)17(22)12-15/h5-6,12-13H,7-11H2,1-4H3
InChIKeyLFZUUFPLRKFMAE-UHFFFAOYSA-N
XLogP4.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 83283720) is [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(C)CC2)c(CC(C)C)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LFZUUFPLRKFMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O/c1-13(2)11-18-19(20(27)25-9-7-24(4)8-10-25)14(3)26(23-18)15-5-6-16(21)17(22)12-15/h5-6,12-13H,7-11H2,1-4H3.
What are the key properties of [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 409.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 83283720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).