propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate

C15H13BrClF3N2O3 — CID 139886173

IUPACpropan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Br)c(F)cc1Cl
InChIInChI=1S/C15H13BrClF3N2O3/c1-6(2)24-14(23)7-4-8(10(18)5-9(7)17)12-11(16)13(22(3)21-12)25-15(19)20/h4-6,15H,1-3H3
InChIKeyVUFBZZHRHOIHHW-UHFFFAOYSA-N
MW441.63 g/mol
LogP4.81
Rot. Bonds5

About propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate

propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate (PubChem CID 139886173) has the molecular formula C15H13BrClF3N2O3 and a molecular weight of 441.63 g/mol. Its IUPAC name is propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate
PubChem CID139886173
Molecular FormulaC15H13BrClF3N2O3
Molecular Weight441.63 g/mol
Exact Mass439.98
IUPAC Namepropan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Br)c(F)cc1Cl
InChIInChI=1S/C15H13BrClF3N2O3/c1-6(2)24-14(23)7-4-8(10(18)5-9(7)17)12-11(16)13(22(3)21-12)25-15(19)20/h4-6,15H,1-3H3
InChIKeyVUFBZZHRHOIHHW-UHFFFAOYSA-N
XLogP4.81
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate?
The IUPAC name of propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate (CID 139886173) is propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate is CC(C)OC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Br)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate?
The InChIKey is VUFBZZHRHOIHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF3N2O3/c1-6(2)24-14(23)7-4-8(10(18)5-9(7)17)12-11(16)13(22(3)21-12)25-15(19)20/h4-6,15H,1-3H3.
What are the key properties of propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate?
propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate has a molecular weight of 441.63 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 139886173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).