cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane

C31H32F2N6O2 — CID 142514983

IUPACcyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane
SMILESCC1CC1.O=C(c1nc2n(n1)C(c1ccccc1)CC2F)C1CC1.O=Cc1nc2n(n1)C(c1ccccc1)CC2F
InChIInChI=1S/C15H14FN3O.C12H10FN3O.C4H8/c16-11-8-12(9-4-2-1-3-5-9)19-15(11)17-14(18-19)13(20)10-6-7-10;13-9-6-10(8-4-2-1-3-5-8)16-12(9)14-11(7-17)15-16;1-4-2-3-4/h1-5,10-12H,6-8H2;1-5,7,9-10H,6H2;4H,2-3H2,1H3
InChIKeyQTUGTNOUTGTLFN-UHFFFAOYSA-N
MW558.63 g/mol
LogP6.39
Rot. Bonds5

About cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane

cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane (PubChem CID 142514983) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane.

Molecular Properties

Compound Namecyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane
PubChem CID142514983
Molecular FormulaC31H32F2N6O2
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC Namecyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane
SMILESCC1CC1.O=C(c1nc2n(n1)C(c1ccccc1)CC2F)C1CC1.O=Cc1nc2n(n1)C(c1ccccc1)CC2F
InChIInChI=1S/C15H14FN3O.C12H10FN3O.C4H8/c16-11-8-12(9-4-2-1-3-5-9)19-15(11)17-14(18-19)13(20)10-6-7-10;13-9-6-10(8-4-2-1-3-5-8)16-12(9)14-11(7-17)15-16;1-4-2-3-4/h1-5,10-12H,6-8H2;1-5,7,9-10H,6H2;4H,2-3H2,1H3
InChIKeyQTUGTNOUTGTLFN-UHFFFAOYSA-N
XLogP6.39
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane?
The IUPAC name of cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane (CID 142514983) is cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane.
What is the SMILES notation for cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane?
The canonical SMILES for cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane is CC1CC1.O=C(c1nc2n(n1)C(c1ccccc1)CC2F)C1CC1.O=Cc1nc2n(n1)C(c1ccccc1)CC2F.
What is the InChIKey of cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane?
The InChIKey is QTUGTNOUTGTLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O.C12H10FN3O.C4H8/c16-11-8-12(9-4-2-1-3-5-9)19-15(11)17-14(18-19)13(20)10-6-7-10;13-9-6-10(8-4-2-1-3-5-8)16-12(9)14-11(7-17)15-16;1-4-2-3-4/h1-5,10-12H,6-8H2;1-5,7,9-10H,6H2;4H,2-3H2,1H3.
What are the key properties of cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane?
cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane has a molecular weight of 558.63 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone;7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde;methylcyclopropane is sourced from PubChem (CID 142514983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).