methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate

C13H10BrF3N2O2 — CID 176915057

IUPACmethyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2cc(Br)c(C(F)F)n2)c1F
InChIInChI=1S/C13H10BrF3N2O2/c1-21-13(20)8-4-2-3-7(10(8)15)5-19-6-9(14)11(18-19)12(16)17/h2-4,6,12H,5H2,1H3
InChIKeyOVVRWEFRVKTFCC-UHFFFAOYSA-N
MW363.13 g/mol
LogP3.56
Rot. Bonds4

About methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate

methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate (PubChem CID 176915057) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
PubChem CID176915057
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Namemethyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2cc(Br)c(C(F)F)n2)c1F
InChIInChI=1S/C13H10BrF3N2O2/c1-21-13(20)8-4-2-3-7(10(8)15)5-19-6-9(14)11(18-19)12(16)17/h2-4,6,12H,5H2,1H3
InChIKeyOVVRWEFRVKTFCC-UHFFFAOYSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate (CID 176915057) is methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate is COC(=O)c1cccc(Cn2cc(Br)c(C(F)F)n2)c1F.
What is the InChIKey of methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is OVVRWEFRVKTFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/c1-21-13(20)8-4-2-3-7(10(8)15)5-19-6-9(14)11(18-19)12(16)17/h2-4,6,12H,5H2,1H3.
What are the key properties of methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 363.13 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 176915057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).