1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole

C15H17BrCl2N2 — CID 104508804

IUPAC1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole
SMILESCc1cc(Br)ccc1-n1nc(C(C)(C)C)c(CCl)c1Cl
InChIInChI=1S/C15H17BrCl2N2/c1-9-7-10(16)5-6-12(9)20-14(18)11(8-17)13(19-20)15(2,3)4/h5-7H,8H2,1-4H3
InChIKeyOIOYWQCBRCODRL-UHFFFAOYSA-N
MW376.13 g/mol
LogP5.63
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole

1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole (PubChem CID 104508804) has the molecular formula C15H17BrCl2N2 and a molecular weight of 376.13 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole
PubChem CID104508804
Molecular FormulaC15H17BrCl2N2
Molecular Weight376.13 g/mol
Exact Mass374.00
IUPAC Name1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole
SMILESCc1cc(Br)ccc1-n1nc(C(C)(C)C)c(CCl)c1Cl
InChIInChI=1S/C15H17BrCl2N2/c1-9-7-10(16)5-6-12(9)20-14(18)11(8-17)13(19-20)15(2,3)4/h5-7H,8H2,1-4H3
InChIKeyOIOYWQCBRCODRL-UHFFFAOYSA-N
XLogP5.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.13
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole 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

1-(4-bromo-2-methylphenyl)-5-chloro-4-ethyl-3-methylpyrazole
CID 104509030
3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole
CID 43333706
1-(4-bromo-2-methylphenyl)-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole
CID 104509024
2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]ethanol
CID 116817882
1-(4-bromo-2-methylphenyl)-5-chloro-3,4-dimethylpyrazole
CID 104509036
2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile
CID 116817926
5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 43333748
5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole
CID 63858394
3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole
CID 79204459
1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole
CID 81288012
2-(4-bromo-2-methylphenyl)-5-methylpyrazol-3-amine
CID 82091925
1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole
CID 104509038

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole (CID 104508804) is 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole is Cc1cc(Br)ccc1-n1nc(C(C)(C)C)c(CCl)c1Cl.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole?
The InChIKey is OIOYWQCBRCODRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrCl2N2/c1-9-7-10(16)5-6-12(9)20-14(18)11(8-17)13(19-20)15(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole?
1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole has a molecular weight of 376.13 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole is sourced from PubChem (CID 104508804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).