4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile

C20H23N7O3 — CID 155883554

IUPAC4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile
SMILESCC1CNN2NCN(Cc3nc([C@@H]4CO[C@@H](c5ccc(C#N)cc5)C4)no3)C(=O)C12
InChIInChI=1S/C20H23N7O3/c1-12-8-22-27-18(12)20(28)26(11-23-27)9-17-24-19(25-30-17)15-6-16(29-10-15)14-4-2-13(7-21)3-5-14/h2-5,12,15-16,18,22-23H,6,8-11H2,1H3/t12?,15-,16+,18?/m0/s1
InChIKeyNXAHUBCYHPWMPR-FETLANAVSA-N
MW409.45 g/mol
LogP0.82
Rot. Bonds4

About 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile

4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile (PubChem CID 155883554) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile
PubChem CID155883554
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile
SMILESCC1CNN2NCN(Cc3nc([C@@H]4CO[C@@H](c5ccc(C#N)cc5)C4)no3)C(=O)C12
InChIInChI=1S/C20H23N7O3/c1-12-8-22-27-18(12)20(28)26(11-23-27)9-17-24-19(25-30-17)15-6-16(29-10-15)14-4-2-13(7-21)3-5-14/h2-5,12,15-16,18,22-23H,6,8-11H2,1H3/t12?,15-,16+,18?/m0/s1
InChIKeyNXAHUBCYHPWMPR-FETLANAVSA-N
XLogP0.82
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile?
The IUPAC name of 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile (CID 155883554) is 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile is CC1CNN2NCN(Cc3nc([C@@H]4CO[C@@H](c5ccc(C#N)cc5)C4)no3)C(=O)C12.
What is the InChIKey of 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile?
The InChIKey is NXAHUBCYHPWMPR-FETLANAVSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-12-8-22-27-18(12)20(28)26(11-23-27)9-17-24-19(25-30-17)15-6-16(29-10-15)14-4-2-13(7-21)3-5-14/h2-5,12,15-16,18,22-23H,6,8-11H2,1H3/t12?,15-,16+,18?/m0/s1.
What are the key properties of 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile?
4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile has a molecular weight of 409.45 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile is sourced from PubChem (CID 155883554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).