[(5R,7R)-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 137408067

IUPAC[(5R,7R)-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-/m1/s1
InChIKeyNFCRMFYMSMOMGE-CHWSQXEVSA-N
MW311.32 g/mol
LogP2.25
Rot. Bonds3

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

[(5R,7R)-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 137408067) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is [(5R,7R)-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[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID137408067
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name[(5R,7R)-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-/m1/s1
InChIKeyNFCRMFYMSMOMGE-CHWSQXEVSA-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 [(5R,7R)-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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Related Compounds

US11098058, Example 158
CID 137408266
[14-(4-Fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone
CID 110201170
US11098058, Example 40
CID 137408318
(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(1-methylpyrazol-4-yl)methanone
CID 137408068
(5S,7S)-7-fluoro-5-phenyl-2-pyrazol-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543192
7-fluoro-5-phenyl-2-pyrazol-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543193
1-[1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazol-4-yl]ethanone
CID 138543224
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
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-4-carbaldehyde
CID 138543233
(5S)-7-fluoro-2-(5-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543252
(5S,7S)-7-fluoro-2-(1-methylpyrazol-3-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543261
(5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543263

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-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 [(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone (CID 137408067) is [(5R,7R)-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 [(5R,7R)-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 [(5R,7R)-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 [(5R,7R)-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-CHWSQXEVSA-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-/m1/s1.
What are the key properties of [(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-methylpyrazol-4-yl)methanone?
[(5R,7R)-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 [(5R,7R)-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 137408067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).