cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C16H17N3O2 — CID 137412655

IUPACcyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCc1ccccc1[C@@H]1C[C@@H](O)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C16H17N3O2/c1-9-4-2-3-5-11(9)12-8-13(20)16-17-15(18-19(12)16)14(21)10-6-7-10/h2-5,10,12-13,20H,6-8H2,1H3/t12-,13+/m0/s1
InChIKeyVLJSJWUWVPMAGG-QWHCGFSZSA-N
MW283.33 g/mol
LogP2.21
Rot. Bonds3

About cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137412655) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137412655
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namecyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCc1ccccc1[C@@H]1C[C@@H](O)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C16H17N3O2/c1-9-4-2-3-5-11(9)12-8-13(20)16-17-15(18-19(12)16)14(21)10-6-7-10/h2-5,10,12-13,20H,6-8H2,1H3/t12-,13+/m0/s1
InChIKeyVLJSJWUWVPMAGG-QWHCGFSZSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(5S,7R)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone;cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 161323358
cyclopropyl-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408307
[(5R,7R)-7-chloro-7-deuterio-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
CID 138504549
[(5S,7S)-7-chloro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
CID 137408553
ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 134571894
cyclopropyl-[(5S,7S)-7-methoxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408149
cyclobutyl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408105
cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137409224
cyclopropyl-[(5S,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412602
cyclooctyl-(2-methylphenyl)methanone
CID 80602643
3-(2-methylphenyl)cyclopentane-1-carboxylic acid
CID 82282775
[(1R,3R)-3-aminocyclopentyl]-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 124678566

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137412655) is cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is Cc1ccccc1[C@@H]1C[C@@H](O)c2nc(C(=O)C3CC3)nn21.
What is the InChIKey of cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is VLJSJWUWVPMAGG-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-9-4-2-3-5-11(9)12-8-13(20)16-17-15(18-19(12)16)14(21)10-6-7-10/h2-5,10,12-13,20H,6-8H2,1H3/t12-,13+/m0/s1.
What are the key properties of cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 283.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137412655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).