5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole

C21H21Cl3N2 — CID 71583402

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole
SMILESCCCCCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H21Cl3N2/c1-2-3-4-5-6-18-14-21(15-7-9-16(22)10-8-15)26(25-18)20-12-11-17(23)13-19(20)24/h7-14H,2-6H2,1H3
InChIKeyAFGZZNBQSVRQPB-UHFFFAOYSA-N
MW407.77 g/mol
LogP7.62
Rot. Bonds7

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole (PubChem CID 71583402) has the molecular formula C21H21Cl3N2 and a molecular weight of 407.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole
PubChem CID71583402
Molecular FormulaC21H21Cl3N2
Molecular Weight407.77 g/mol
Exact Mass406.08
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole
SMILESCCCCCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H21Cl3N2/c1-2-3-4-5-6-18-14-21(15-7-9-16(22)10-8-15)26(25-18)20-12-11-17(23)13-19(20)24/h7-14H,2-6H2,1H3
InChIKeyAFGZZNBQSVRQPB-UHFFFAOYSA-N
XLogP7.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.77
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone
CID 24881103
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-1,5,5-trimethylimidazole-4-thione
CID 44191949
4-Ethyl-3-methyl-1,5-diphenyl-1H-pyrazole
CID 5327637
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 42617981
Arylpyrazole, 1
CID 44143406
Arylpyrazole, 7
CID 44143407
Arylpyrazole, 8
CID 44143408
Arylpyrazole, 9
CID 44143409
Arylpyrazole, 12
CID 44143412
Arylpyrazole, 13
CID 44143413
3-(4-chlorophenyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole
CID 9883653
3-(4-Chloro-phenyl)-1-phenyl-4,5,6,7-tetrahydro-1H-indazole
CID 9948569

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole (CID 71583402) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole is CCCCCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole?
The InChIKey is AFGZZNBQSVRQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2/c1-2-3-4-5-6-18-14-21(15-7-9-16(22)10-8-15)26(25-18)20-12-11-17(23)13-19(20)24/h7-14H,2-6H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole has a molecular weight of 407.77 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole is sourced from PubChem (CID 71583402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).