CID 174072498

C15H14BF2N3 — CID 174072498

IUPAC—
SMILES[B][C@](F)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H14BF2N3/c16-15(18,10-6-7-10)14-19-13-11(17)8-12(21(13)20-14)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t11-,12-,15+/m0/s1
InChIKeyGDDDKCGBKZVDTO-SLEUVZQESA-N
MW285.11 g/mol
LogP2.98
Rot. Bonds3

About CID 174072498

CID 174072498 (PubChem CID 174072498) has the molecular formula C15H14BF2N3 and a molecular weight of 285.11 g/mol.

Molecular Properties

Compound NameCID 174072498
PubChem CID174072498
Molecular FormulaC15H14BF2N3
Molecular Weight285.11 g/mol
Exact Mass285.12
IUPAC Name—
SMILES[B][C@](F)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H14BF2N3/c16-15(18,10-6-7-10)14-19-13-11(17)8-12(21(13)20-14)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t11-,12-,15+/m0/s1
InChIKeyGDDDKCGBKZVDTO-SLEUVZQESA-N
XLogP2.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl(difluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543274
CID 174072405
CID 174072405
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253
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
(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
(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
7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543348
(5R,7R)-7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408268
(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138585937
(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
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517

Frequently Asked Questions

What is the IUPAC name of CID 174072498?
The IUPAC name of CID 174072498 (CID 174072498) is not available.
What is the SMILES notation for CID 174072498?
The canonical SMILES for CID 174072498 is [B][C@](F)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1.
What is the InChIKey of CID 174072498?
The InChIKey is GDDDKCGBKZVDTO-SLEUVZQESA-N. The full InChI is InChI=1S/C15H14BF2N3/c16-15(18,10-6-7-10)14-19-13-11(17)8-12(21(13)20-14)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t11-,12-,15+/m0/s1.
What are the key properties of CID 174072498?
CID 174072498 has a molecular weight of 285.11 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072498 is sourced from PubChem (CID 174072498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).