methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate

C15H15FN2O4 — CID 167780384

IUPACmethyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(N2N=C3CCOCCC3C2=O)c(F)c1
InChIInChI=1S/C15H15FN2O4/c1-21-15(20)9-2-3-13(11(16)8-9)18-14(19)10-4-6-22-7-5-12(10)17-18/h2-3,8,10H,4-7H2,1H3
InChIKeyXPAUJKYTGWBGFL-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.74
Rot. Bonds2

About methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate

methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate (PubChem CID 167780384) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate
PubChem CID167780384
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Namemethyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(N2N=C3CCOCCC3C2=O)c(F)c1
InChIInChI=1S/C15H15FN2O4/c1-21-15(20)9-2-3-13(11(16)8-9)18-14(19)10-4-6-22-7-5-12(10)17-18/h2-3,8,10H,4-7H2,1H3
InChIKeyXPAUJKYTGWBGFL-UHFFFAOYSA-N
XLogP1.74
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate (CID 167780384) is methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate is COC(=O)c1ccc(N2N=C3CCOCCC3C2=O)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate?
The InChIKey is XPAUJKYTGWBGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-21-15(20)9-2-3-13(11(16)8-9)18-14(19)10-4-6-22-7-5-12(10)17-18/h2-3,8,10H,4-7H2,1H3.
What are the key properties of methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate?
methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate has a molecular weight of 306.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(3-oxo-4,5,7,8-tetrahydro-3aH-oxepino[4,5-c]pyrazol-2-yl)benzoate is sourced from PubChem (CID 167780384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).