2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one

C18H21ClFN7O3 — CID 155883560

IUPAC2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESNC1NN2NCC(Cl)C2C(=O)N1Cc1nc([C@@H]2CO[C@@H](c3ccc(F)cc3)C2)no1
InChIInChI=1S/C18H21ClFN7O3/c19-12-6-22-27-15(12)17(28)26(18(21)24-27)7-14-23-16(25-30-14)10-5-13(29-8-10)9-1-3-11(20)4-2-9/h1-4,10,12-13,15,18,22,24H,5-8,21H2/t10-,12?,13+,15?,18?/m0/s1
InChIKeySYFCUYPKSVJNMC-XBMHPOFTSA-N
MW437.86 g/mol
LogP0.34
Rot. Bonds4

About 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one

2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one (PubChem CID 155883560) has the molecular formula C18H21ClFN7O3 and a molecular weight of 437.86 g/mol. Its IUPAC name is 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one
PubChem CID155883560
Molecular FormulaC18H21ClFN7O3
Molecular Weight437.86 g/mol
Exact Mass437.14
IUPAC Name2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESNC1NN2NCC(Cl)C2C(=O)N1Cc1nc([C@@H]2CO[C@@H](c3ccc(F)cc3)C2)no1
InChIInChI=1S/C18H21ClFN7O3/c19-12-6-22-27-15(12)17(28)26(18(21)24-27)7-14-23-16(25-30-14)10-5-13(29-8-10)9-1-3-11(20)4-2-9/h1-4,10,12-13,15,18,22,24H,5-8,21H2/t10-,12?,13+,15?,18?/m0/s1
InChIKeySYFCUYPKSVJNMC-XBMHPOFTSA-N
XLogP0.34
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one (CID 155883560) is 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one is NC1NN2NCC(Cl)C2C(=O)N1Cc1nc([C@@H]2CO[C@@H](c3ccc(F)cc3)C2)no1.
What is the InChIKey of 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is SYFCUYPKSVJNMC-XBMHPOFTSA-N. The full InChI is InChI=1S/C18H21ClFN7O3/c19-12-6-22-27-15(12)17(28)26(18(21)24-27)7-14-23-16(25-30-14)10-5-13(29-8-10)9-1-3-11(20)4-2-9/h1-4,10,12-13,15,18,22,24H,5-8,21H2/t10-,12?,13+,15?,18?/m0/s1.
What are the key properties of 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 437.86 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155883560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).