4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole

C12H11BrF2N2O — CID 114799005

IUPAC4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
SMILESCOc1cccc(-n2ncc(CBr)c2C(F)F)c1
InChIInChI=1S/C12H11BrF2N2O/c1-18-10-4-2-3-9(5-10)17-11(12(14)15)8(6-13)7-16-17/h2-5,7,12H,6H2,1H3
InChIKeyPSDIWEPUBKFQIX-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.71
Rot. Bonds4

About 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole

4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole (PubChem CID 114799005) has the molecular formula C12H11BrF2N2O and a molecular weight of 317.13 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
PubChem CID114799005
Molecular FormulaC12H11BrF2N2O
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
SMILESCOc1cccc(-n2ncc(CBr)c2C(F)F)c1
InChIInChI=1S/C12H11BrF2N2O/c1-18-10-4-2-3-9(5-10)17-11(12(14)15)8(6-13)7-16-17/h2-5,7,12H,6H2,1H3
InChIKeyPSDIWEPUBKFQIX-UHFFFAOYSA-N
XLogP3.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)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

4-(chloromethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
CID 114799000
N-[[5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 114798945
5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 114797921
4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole
CID 66437281
[5-bromo-1-(3-methoxyphenyl)pyrazol-4-yl]methanamine
CID 115051851
1-(3-bromophenyl)-4-(chloromethyl)-5-(difluoromethyl)pyrazole
CID 66437064
[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]methanol
CID 66436584
1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine
CID 66440074
N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66442168
N-[[1-(3-methoxyphenyl)-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 82527947
4-(bromomethyl)-1-(2-chlorophenyl)-5-(difluoromethyl)pyrazole
CID 66436625
N-[[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 66440879

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole (CID 114799005) is 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole is COc1cccc(-n2ncc(CBr)c2C(F)F)c1.
What is the InChIKey of 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole?
The InChIKey is PSDIWEPUBKFQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O/c1-18-10-4-2-3-9(5-10)17-11(12(14)15)8(6-13)7-16-17/h2-5,7,12H,6H2,1H3.
What are the key properties of 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole?
4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole has a molecular weight of 317.13 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole is sourced from PubChem (CID 114799005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).