1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole

C12H10BrClF2N2 — CID 66437526

IUPAC1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole
SMILESFC(F)c1c(CCl)cnn1Cc1cccc(Br)c1
InChIInChI=1S/C12H10BrClF2N2/c13-10-3-1-2-8(4-10)7-18-11(12(15)16)9(5-14)6-17-18/h1-4,6,12H,5,7H2
InChIKeyWIRPEUGJDJZGDM-UHFFFAOYSA-N
MW335.58 g/mol
LogP4.37
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole

1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole (PubChem CID 66437526) has the molecular formula C12H10BrClF2N2 and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole
PubChem CID66437526
Molecular FormulaC12H10BrClF2N2
Molecular Weight335.58 g/mol
Exact Mass333.97
IUPAC Name1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole
SMILESFC(F)c1c(CCl)cnn1Cc1cccc(Br)c1
InChIInChI=1S/C12H10BrClF2N2/c13-10-3-1-2-8(4-10)7-18-11(12(15)16)9(5-14)6-17-18/h1-4,6,12H,5,7H2
InChIKeyWIRPEUGJDJZGDM-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole (CID 66437526) is 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole is FC(F)c1c(CCl)cnn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole?
The InChIKey is WIRPEUGJDJZGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF2N2/c13-10-3-1-2-8(4-10)7-18-11(12(15)16)9(5-14)6-17-18/h1-4,6,12H,5,7H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole?
1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole has a molecular weight of 335.58 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole is sourced from PubChem (CID 66437526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).