3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole

C22H14N20O — CID 141383133

IUPAC3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole
SMILESc1c[nH]c(C2(c3cnon3)C(c3nn[nH]n3)=C(c3cn[nH]n3)C(c3cnnnn3)=C(c3ccnnn3)N2c2ccn[nH]2)c1
InChIInChI=1S/C22H14N20O/c1-2-14(23-5-1)22(15-10-28-43-35-15)19(21-33-40-41-34-21)17(12-8-26-37-30-12)18(13-9-27-38-39-31-13)20(11-3-6-25-36-29-11)42(22)16-4-7-24-32-16/h1-10,23H,(H,24,32)(H,26,30,37)(H,33,34,40,41)
InChIKeyLJCDKASUHOXZDD-UHFFFAOYSA-N
MW574.49 g/mol
LogP-0.54
Rot. Bonds7

About 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole

3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole (PubChem CID 141383133) has the molecular formula C22H14N20O and a molecular weight of 574.49 g/mol. Its IUPAC name is 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole
PubChem CID141383133
Molecular FormulaC22H14N20O
Molecular Weight574.49 g/mol
Exact Mass574.17
IUPAC Name3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole
SMILESc1c[nH]c(C2(c3cnon3)C(c3nn[nH]n3)=C(c3cn[nH]n3)C(c3cnnnn3)=C(c3ccnnn3)N2c2ccn[nH]2)c1
InChIInChI=1S/C22H14N20O/c1-2-14(23-5-1)22(15-10-28-43-35-15)19(21-33-40-41-34-21)17(12-8-26-37-30-12)18(13-9-27-38-39-31-13)20(11-3-6-25-36-29-11)42(22)16-4-7-24-32-16/h1-10,23H,(H,24,32)(H,26,30,37)(H,33,34,40,41)
InChIKeyLJCDKASUHOXZDD-UHFFFAOYSA-N
XLogP-0.54
TPSA272.89 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole with MolForge

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Related Compounds

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5-[1-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-3,3-bis(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)pyrazol-4-yl]-2H-tetrazole
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole?
The IUPAC name of 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole (CID 141383133) is 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole?
The canonical SMILES for 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole is c1c[nH]c(C2(c3cnon3)C(c3nn[nH]n3)=C(c3cn[nH]n3)C(c3cnnnn3)=C(c3ccnnn3)N2c2ccn[nH]2)c1.
What is the InChIKey of 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole?
The InChIKey is LJCDKASUHOXZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N20O/c1-2-14(23-5-1)22(15-10-28-43-35-15)19(21-33-40-41-34-21)17(12-8-26-37-30-12)18(13-9-27-38-39-31-13)20(11-3-6-25-36-29-11)42(22)16-4-7-24-32-16/h1-10,23H,(H,24,32)(H,26,30,37)(H,33,34,40,41).
What are the key properties of 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole?
3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole has a molecular weight of 574.49 g/mol, XLogP of -0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(tetrazin-5-yl)-3-(2H-tetrazol-5-yl)-6-(triazin-4-yl)-4-(2H-triazol-4-yl)-2-pyridinyl]-1,2,5-oxadiazole is sourced from PubChem (CID 141383133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).