1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone

C24H23Cl3N2O — CID 24881103

IUPAC1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone
SMILESCc1c(C(=O)CC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl3N2O/c1-15-23(22(30)13-16-5-3-2-4-6-16)28-29(21-12-11-19(26)14-20(21)27)24(15)17-7-9-18(25)10-8-17/h7-12,14,16H,2-6,13H2,1H3
InChIKeyXMPCPPFFIBUKLW-UHFFFAOYSA-N
MW461.82 g/mol
LogP7.96
Rot. Bonds5

About 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone

1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone (PubChem CID 24881103) has the molecular formula C24H23Cl3N2O and a molecular weight of 461.82 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone
PubChem CID24881103
Molecular FormulaC24H23Cl3N2O
Molecular Weight461.82 g/mol
Exact Mass460.09
IUPAC Name1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone
SMILESCc1c(C(=O)CC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl3N2O/c1-15-23(22(30)13-16-5-3-2-4-6-16)28-29(21-12-11-19(26)14-20(21)27)24(15)17-7-9-18(25)10-8-17/h7-12,14,16H,2-6,13H2,1H3
InChIKeyXMPCPPFFIBUKLW-UHFFFAOYSA-N
XLogP7.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.82
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone (CID 24881103) is 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone is Cc1c(C(=O)CC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone?
The InChIKey is XMPCPPFFIBUKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N2O/c1-15-23(22(30)13-16-5-3-2-4-6-16)28-29(21-12-11-19(26)14-20(21)27)24(15)17-7-9-18(25)10-8-17/h7-12,14,16H,2-6,13H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone?
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone has a molecular weight of 461.82 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone is sourced from PubChem (CID 24881103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).