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

C12H10F3N3O2 — CID 138695304

IUPACmethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-n2cc(N)c(C(F)F)n2)cc1F
InChIInChI=1S/C12H10F3N3O2/c1-20-12(19)7-3-2-6(4-8(7)13)18-5-9(16)10(17-18)11(14)15/h2-5,11H,16H2,1H3
InChIKeyJGVKNEQIVZSDAI-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.32
Rot. Bonds3

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

methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate (PubChem CID 138695304) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate
PubChem CID138695304
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Namemethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-n2cc(N)c(C(F)F)n2)cc1F
InChIInChI=1S/C12H10F3N3O2/c1-20-12(19)7-3-2-6(4-8(7)13)18-5-9(16)10(17-18)11(14)15/h2-5,11H,16H2,1H3
InChIKeyJGVKNEQIVZSDAI-UHFFFAOYSA-N
XLogP2.32
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate (CID 138695304) is methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate is COC(=O)c1ccc(-n2cc(N)c(C(F)F)n2)cc1F.
What is the InChIKey of methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate?
The InChIKey is JGVKNEQIVZSDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-20-12(19)7-3-2-6(4-8(7)13)18-5-9(16)10(17-18)11(14)15/h2-5,11H,16H2,1H3.
What are the key properties of methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate?
methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate has a molecular weight of 285.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 138695304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).