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

C18H15ClFN7O3 — CID 139486446

IUPAC2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[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/C18H15ClFN7O3/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/h1-4,6,10,13H,5,7-8H2,(H2,21,24)/t10-,13+/m0/s1
InChIKeyCPVYDKXZLWVTEE-GXFFZTMASA-N
MW431.82 g/mol
LogP1.94
Rot. Bonds4

About 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[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]pyrazolo[5,1-f][1,2,4]triazin-4-one (PubChem CID 139486446) has the molecular formula C18H15ClFN7O3 and a molecular weight of 431.82 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]pyrazolo[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]pyrazolo[5,1-f][1,2,4]triazin-4-one
PubChem CID139486446
Molecular FormulaC18H15ClFN7O3
Molecular Weight431.82 g/mol
Exact Mass431.09
IUPAC Name2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[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/C18H15ClFN7O3/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/h1-4,6,10,13H,5,7-8H2,(H2,21,24)/t10-,13+/m0/s1
InChIKeyCPVYDKXZLWVTEE-GXFFZTMASA-N
XLogP1.94
TPSA126.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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]pyrazolo[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]pyrazolo[5,1-f][1,2,4]triazin-4-one (CID 139486446) is 2-amino-5-chloro-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[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]pyrazolo[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]pyrazolo[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]pyrazolo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is CPVYDKXZLWVTEE-GXFFZTMASA-N. The full InChI is InChI=1S/C18H15ClFN7O3/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/h1-4,6,10,13H,5,7-8H2,(H2,21,24)/t10-,13+/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]pyrazolo[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]pyrazolo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 431.82 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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]pyrazolo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 139486446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).