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

C16H14FN5O — CID 137408318

IUPAC[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)cn1
InChIInChI=1S/C16H14FN5O/c1-21-9-11(8-18-21)14(23)15-19-16-12(17)7-13(22(16)20-15)10-5-3-2-4-6-10/h2-6,8-9,12-13H,7H2,1H3/t12-,13-/m0/s1
InChIKeyNFCRMFYMSMOMGE-STQMWFEESA-N
MW311.32 g/mol
LogP2.25
Rot. Bonds3

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

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 137408318) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID137408318
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)cn1
InChIInChI=1S/C16H14FN5O/c1-21-9-11(8-18-21)14(23)15-19-16-12(17)7-13(22(16)20-15)10-5-3-2-4-6-10/h2-6,8-9,12-13H,7H2,1H3/t12-,13-/m0/s1
InChIKeyNFCRMFYMSMOMGE-STQMWFEESA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone (CID 137408318) is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)cn1.
What is the InChIKey of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is NFCRMFYMSMOMGE-STQMWFEESA-N. The full InChI is InChI=1S/C16H14FN5O/c1-21-9-11(8-18-21)14(23)15-19-16-12(17)7-13(22(16)20-15)10-5-3-2-4-6-10/h2-6,8-9,12-13H,7H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone?
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 311.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 137408318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).