9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile

C12H8FN3O — CID 82242697

IUPAC9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile
SMILESN#Cc1n[nH]c2c1CCOc1ccc(F)cc1-2
InChIInChI=1S/C12H8FN3O/c13-7-1-2-11-9(5-7)12-8(3-4-17-11)10(6-14)15-16-12/h1-2,5H,3-4H2,(H,15,16)
InChIKeyTZZOBIMPDKADCL-UHFFFAOYSA-N
MW229.21 g/mol
LogP2.02
Rot. Bonds

About 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile

9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile (PubChem CID 82242697) has the molecular formula C12H8FN3O and a molecular weight of 229.21 g/mol. Its IUPAC name is 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile
PubChem CID82242697
Molecular FormulaC12H8FN3O
Molecular Weight229.21 g/mol
Exact Mass229.07
IUPAC Name9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile
SMILESN#Cc1n[nH]c2c1CCOc1ccc(F)cc1-2
InChIInChI=1S/C12H8FN3O/c13-7-1-2-11-9(5-7)12-8(3-4-17-11)10(6-14)15-16-12/h1-2,5H,3-4H2,(H,15,16)
InChIKeyTZZOBIMPDKADCL-UHFFFAOYSA-N
XLogP2.02
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile?
The IUPAC name of 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile (CID 82242697) is 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile.
What is the SMILES notation for 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile?
The canonical SMILES for 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile is N#Cc1n[nH]c2c1CCOc1ccc(F)cc1-2.
What is the InChIKey of 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile?
The InChIKey is TZZOBIMPDKADCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O/c13-7-1-2-11-9(5-7)12-8(3-4-17-11)10(6-14)15-16-12/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile?
9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile has a molecular weight of 229.21 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole-3-carbonitrile is sourced from PubChem (CID 82242697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).