propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate

C15H12BrClF4N2O2 — CID 3083545

IUPACpropan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1Cl
InChIInChI=1S/C15H12BrClF4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3
InChIKeyFKLQIONHGSFYJY-UHFFFAOYSA-N
MW443.62 g/mol
LogP5.23
Rot. Bonds3

About propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate

propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate (PubChem CID 3083545) has the molecular formula C15H12BrClF4N2O2 and a molecular weight of 443.62 g/mol. Its IUPAC name is propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
PubChem CID3083545
Molecular FormulaC15H12BrClF4N2O2
Molecular Weight443.62 g/mol
Exact Mass441.97
IUPAC Namepropan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1Cl
InChIInChI=1S/C15H12BrClF4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3
InChIKeyFKLQIONHGSFYJY-UHFFFAOYSA-N
XLogP5.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate?
The IUPAC name of propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate (CID 3083545) is propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate is CC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate?
The InChIKey is FKLQIONHGSFYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3.
What are the key properties of propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate?
propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate has a molecular weight of 443.62 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 3083545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).