CID 174072405

C15H15BFN3O — CID 174072405

IUPAC—
SMILES[B]C(O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H15BFN3O/c16-15(21,10-6-7-10)14-18-13-11(17)8-12(20(13)19-14)9-4-2-1-3-5-9/h1-5,10-12,21H,6-8H2/t11-,12-,15?/m0/s1
InChIKeyQHBSQZTXOMHXLU-GYZKLXCISA-N
MW283.12 g/mol
LogP2.01
Rot. Bonds3

About CID 174072405

CID 174072405 (PubChem CID 174072405) has the molecular formula C15H15BFN3O and a molecular weight of 283.12 g/mol.

Molecular Properties

Compound NameCID 174072405
PubChem CID174072405
Molecular FormulaC15H15BFN3O
Molecular Weight283.12 g/mol
Exact Mass283.13
IUPAC Name—
SMILES[B]C(O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H15BFN3O/c16-15(21,10-6-7-10)14-18-13-11(17)8-12(20(13)19-14)9-4-2-1-3-5-9/h1-5,10-12,21H,6-8H2/t11-,12-,15?/m0/s1
InChIKeyQHBSQZTXOMHXLU-GYZKLXCISA-N
XLogP2.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174072498
CID 174072498
2-[cyclopropyl(difluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543274
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253
(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
CID 138543248
(5S,7R)-2-bromo-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408329
(1-fluorocyclopropyl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 137408314
2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297266
7-fluoro-5-phenyl-2-prop-1-en-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175611407
(5S,7S)-2-[(R)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 159751772
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2,2-dimethylpropan-1-one
CID 137408057
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
(5S,7S)-2-[cyclopropyl(difluoro)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543190

Frequently Asked Questions

What is the IUPAC name of CID 174072405?
The IUPAC name of CID 174072405 (CID 174072405) is not available.
What is the SMILES notation for CID 174072405?
The canonical SMILES for CID 174072405 is [B]C(O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1.
What is the InChIKey of CID 174072405?
The InChIKey is QHBSQZTXOMHXLU-GYZKLXCISA-N. The full InChI is InChI=1S/C15H15BFN3O/c16-15(21,10-6-7-10)14-18-13-11(17)8-12(20(13)19-14)9-4-2-1-3-5-9/h1-5,10-12,21H,6-8H2/t11-,12-,15?/m0/s1.
What are the key properties of CID 174072405?
CID 174072405 has a molecular weight of 283.12 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072405 is sourced from PubChem (CID 174072405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).