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

C12H11F2N3O2 — CID 138694257

IUPACmethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(N)c(C(F)F)n2)cc1
InChIInChI=1S/C12H11F2N3O2/c1-19-12(18)7-2-4-8(5-3-7)17-6-9(15)10(16-17)11(13)14/h2-6,11H,15H2,1H3
InChIKeyYLENDKQQBUPYDC-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.18
Rot. Bonds3

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

methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 138694257) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate
PubChem CID138694257
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Namemethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(N)c(C(F)F)n2)cc1
InChIInChI=1S/C12H11F2N3O2/c1-19-12(18)7-2-4-8(5-3-7)17-6-9(15)10(16-17)11(13)14/h2-6,11H,15H2,1H3
InChIKeyYLENDKQQBUPYDC-UHFFFAOYSA-N
XLogP2.18
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.18
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]benzoate?
The IUPAC name of methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate (CID 138694257) is methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(N)c(C(F)F)n2)cc1.
What is the InChIKey of methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is YLENDKQQBUPYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-19-12(18)7-2-4-8(5-3-7)17-6-9(15)10(16-17)11(13)14/h2-6,11H,15H2,1H3.
What are the key properties of methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate?
methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 267.24 g/mol, XLogP of 2.18, 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]benzoate is sourced from PubChem (CID 138694257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).