methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate

C13H14FN3O2S — CID 62403765

IUPACmethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate
SMILESCOC(=O)c1cc(Sc2cc(C)nn2C)c(F)cc1N
InChIInChI=1S/C13H14FN3O2S/c1-7-4-12(17(2)16-7)20-11-5-8(13(18)19-3)10(15)6-9(11)14/h4-6H,15H2,1-3H3
InChIKeyIUQOQOYYUWPTTI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate

methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate (PubChem CID 62403765) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate
PubChem CID62403765
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Namemethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate
SMILESCOC(=O)c1cc(Sc2cc(C)nn2C)c(F)cc1N
InChIInChI=1S/C13H14FN3O2S/c1-7-4-12(17(2)16-7)20-11-5-8(13(18)19-3)10(15)6-9(11)14/h4-6H,15H2,1-3H3
InChIKeyIUQOQOYYUWPTTI-UHFFFAOYSA-N
XLogP2.39
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate (CID 62403765) is methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate is COC(=O)c1cc(Sc2cc(C)nn2C)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate?
The InChIKey is IUQOQOYYUWPTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-7-4-12(17(2)16-7)20-11-5-8(13(18)19-3)10(15)6-9(11)14/h4-6H,15H2,1-3H3.
What are the key properties of methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate?
methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate has a molecular weight of 295.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate is sourced from PubChem (CID 62403765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).