4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole

C12H10BrClF2N2 — CID 66436874

IUPAC4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole
SMILESFC(F)c1c(CBr)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10BrClF2N2/c13-5-9-6-17-18(11(9)12(15)16)7-8-1-3-10(14)4-2-8/h1-4,6,12H,5,7H2
InChIKeyUVTFQMAPWGHRKZ-UHFFFAOYSA-N
MW335.58 g/mol
LogP4.42
Rot. Bonds4

About 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole

4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole (PubChem CID 66436874) has the molecular formula C12H10BrClF2N2 and a molecular weight of 335.58 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole
PubChem CID66436874
Molecular FormulaC12H10BrClF2N2
Molecular Weight335.58 g/mol
Exact Mass333.97
IUPAC Name4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole
SMILESFC(F)c1c(CBr)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10BrClF2N2/c13-5-9-6-17-18(11(9)12(15)16)7-8-1-3-10(14)4-2-8/h1-4,6,12H,5,7H2
InChIKeyUVTFQMAPWGHRKZ-UHFFFAOYSA-N
XLogP4.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole (CID 66436874) is 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole is FC(F)c1c(CBr)cnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole?
The InChIKey is UVTFQMAPWGHRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF2N2/c13-5-9-6-17-18(11(9)12(15)16)7-8-1-3-10(14)4-2-8/h1-4,6,12H,5,7H2.
What are the key properties of 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole?
4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole has a molecular weight of 335.58 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole is sourced from PubChem (CID 66436874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).