methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate

C20H15F4N3O3 — CID 23585383

IUPACmethyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc(F)ccc2NC(=O)c2cn(C)nc2C(F)F)cc1F
InChIInChI=1S/C20H15F4N3O3/c1-27-9-14(17(26-27)18(23)24)19(28)25-16-6-4-11(21)8-13(16)10-3-5-12(15(22)7-10)20(29)30-2/h3-9,18H,1-2H3,(H,25,28)
InChIKeyFLOAZYQMHVIXHC-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.34
Rot. Bonds5

About methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate

methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate (PubChem CID 23585383) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate
PubChem CID23585383
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC Namemethyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc(F)ccc2NC(=O)c2cn(C)nc2C(F)F)cc1F
InChIInChI=1S/C20H15F4N3O3/c1-27-9-14(17(26-27)18(23)24)19(28)25-16-6-4-11(21)8-13(16)10-3-5-12(15(22)7-10)20(29)30-2/h3-9,18H,1-2H3,(H,25,28)
InChIKeyFLOAZYQMHVIXHC-UHFFFAOYSA-N
XLogP4.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate (CID 23585383) is methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2cc(F)ccc2NC(=O)c2cn(C)nc2C(F)F)cc1F.
What is the InChIKey of methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate?
The InChIKey is FLOAZYQMHVIXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3/c1-27-9-14(17(26-27)18(23)24)19(28)25-16-6-4-11(21)8-13(16)10-3-5-12(15(22)7-10)20(29)30-2/h3-9,18H,1-2H3,(H,25,28).
What are the key properties of methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate?
methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate has a molecular weight of 421.35 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate is sourced from PubChem (CID 23585383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).