1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone

C16H14FN5O — CID 138543226

IUPAC1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2nc3n(n2)C(c2ccccc2)CC3F)c1
InChIInChI=1S/C16H14FN5O/c1-10(23)12-8-18-21(9-12)16-19-15-13(17)7-14(22(15)20-16)11-5-3-2-4-6-11/h2-6,8-9,13-14H,7H2,1H3
InChIKeyYFZWRIODWQPXSN-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.67
Rot. Bonds3

About 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone

1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone (PubChem CID 138543226) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone
PubChem CID138543226
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2nc3n(n2)C(c2ccccc2)CC3F)c1
InChIInChI=1S/C16H14FN5O/c1-10(23)12-8-18-21(9-12)16-19-15-13(17)7-14(22(15)20-16)11-5-3-2-4-6-11/h2-6,8-9,13-14H,7H2,1H3
InChIKeyYFZWRIODWQPXSN-UHFFFAOYSA-N
XLogP2.67
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone (CID 138543226) is 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(-c2nc3n(n2)C(c2ccccc2)CC3F)c1.
What is the InChIKey of 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone?
The InChIKey is YFZWRIODWQPXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O/c1-10(23)12-8-18-21(9-12)16-19-15-13(17)7-14(22(15)20-16)11-5-3-2-4-6-11/h2-6,8-9,13-14H,7H2,1H3.
What are the key properties of 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone?
1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone has a molecular weight of 311.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 138543226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).