1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol

C23H25BrCl2N2O — CID 71076414

IUPAC1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol
SMILESCCCCCCC(O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C23H25BrCl2N2O/c1-3-4-5-6-7-21(29)22-15(2)23(16-8-10-17(24)11-9-16)28(27-22)20-13-12-18(25)14-19(20)26/h8-14,21,29H,3-7H2,1-2H3
InChIKeySZSJZDAANIKWPT-UHFFFAOYSA-N
MW496.28 g/mol
LogP7.92
Rot. Bonds8

About 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol

1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol (PubChem CID 71076414) has the molecular formula C23H25BrCl2N2O and a molecular weight of 496.28 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol
PubChem CID71076414
Molecular FormulaC23H25BrCl2N2O
Molecular Weight496.28 g/mol
Exact Mass494.05
IUPAC Name1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol
SMILESCCCCCCC(O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C23H25BrCl2N2O/c1-3-4-5-6-7-21(29)22-15(2)23(16-8-10-17(24)11-9-16)28(27-22)20-13-12-18(25)14-19(20)26/h8-14,21,29H,3-7H2,1-2H3
InChIKeySZSJZDAANIKWPT-UHFFFAOYSA-N
XLogP7.92
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.28
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol
CID 155004417
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]ethanol
CID 123417609
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide
CID 50907204
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole
CID 66844198
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
[1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methylpyrazol-3-yl]methanol
CID 143943814
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
5-(4-bromophenyl)-3-(2-cyclohexylethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
CID 59747719
5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
CID 142218704
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole
CID 10136173
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol?
The IUPAC name of 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol (CID 71076414) is 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol.
What is the SMILES notation for 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol?
The canonical SMILES for 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol is CCCCCCC(O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1C.
What is the InChIKey of 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol?
The InChIKey is SZSJZDAANIKWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrCl2N2O/c1-3-4-5-6-7-21(29)22-15(2)23(16-8-10-17(24)11-9-16)28(27-22)20-13-12-18(25)14-19(20)26/h8-14,21,29H,3-7H2,1-2H3.
What are the key properties of 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol?
1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol has a molecular weight of 496.28 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol is sourced from PubChem (CID 71076414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).