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

C22H21Cl3N2O — CID 10181439

IUPAC1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one
SMILESCCCCCC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H21Cl3N2O/c1-3-4-5-6-20(28)21-14(2)22(15-7-9-16(23)10-8-15)27(26-21)19-12-11-17(24)13-18(19)25/h7-13H,3-6H2,1-2H3
InChIKeyIRMRQFVSDSRFBF-UHFFFAOYSA-N
MW435.78 g/mol
LogP7.57
Rot. Bonds7

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

1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one (PubChem CID 10181439) has the molecular formula C22H21Cl3N2O and a molecular weight of 435.78 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one
PubChem CID10181439
Molecular FormulaC22H21Cl3N2O
Molecular Weight435.78 g/mol
Exact Mass434.07
IUPAC Name1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one
SMILESCCCCCC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H21Cl3N2O/c1-3-4-5-6-20(28)21-14(2)22(15-7-9-16(23)10-8-15)27(26-21)19-12-11-17(24)13-18(19)25/h7-13H,3-6H2,1-2H3
InChIKeyIRMRQFVSDSRFBF-UHFFFAOYSA-N
XLogP7.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.78
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]hexan-1-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one (CID 10181439) is 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one is CCCCCC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one?
The InChIKey is IRMRQFVSDSRFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N2O/c1-3-4-5-6-20(28)21-14(2)22(15-7-9-16(23)10-8-15)27(26-21)19-12-11-17(24)13-18(19)25/h7-13H,3-6H2,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one?
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]hexan-1-one has a molecular weight of 435.78 g/mol, XLogP of 7.57, 7 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]hexan-1-one is sourced from PubChem (CID 10181439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).