1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one

C22H24N8O2 — CID 53121445

IUPAC1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
SMILESO=C(CCn1nnc2cc(-c3noc(-c4n[nH]c5c4CCCC5)n3)ccc21)N1CCCC1
InChIInChI=1S/C22H24N8O2/c31-19(29-10-3-4-11-29)9-12-30-18-8-7-14(13-17(18)25-28-30)21-23-22(32-27-21)20-15-5-1-2-6-16(15)24-26-20/h7-8,13H,1-6,9-12H2,(H,24,26)
InChIKeySTAWMVLZZWQWOE-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.76
Rot. Bonds5

About 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one

1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one (PubChem CID 53121445) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
PubChem CID53121445
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
SMILESO=C(CCn1nnc2cc(-c3noc(-c4n[nH]c5c4CCCC5)n3)ccc21)N1CCCC1
InChIInChI=1S/C22H24N8O2/c31-19(29-10-3-4-11-29)9-12-30-18-8-7-14(13-17(18)25-28-30)21-23-22(32-27-21)20-15-5-1-2-6-16(15)24-26-20/h7-8,13H,1-6,9-12H2,(H,24,26)
InChIKeySTAWMVLZZWQWOE-UHFFFAOYSA-N
XLogP2.76
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53121404
3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 53121468
3-[5-[5-[2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 71843361
3-[5-[5-[2-(furan-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71843364
3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121516
1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
CID 71843352
1-(4-methylphenyl)-4-[3-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 53121393
3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121512
2-ethyl-5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141163
3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031712
3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031784
3-[5-[5-(1-ethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031788

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one?
The IUPAC name of 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one (CID 53121445) is 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one?
The canonical SMILES for 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one is O=C(CCn1nnc2cc(-c3noc(-c4n[nH]c5c4CCCC5)n3)ccc21)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one?
The InChIKey is STAWMVLZZWQWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c31-19(29-10-3-4-11-29)9-12-30-18-8-7-14(13-17(18)25-28-30)21-23-22(32-27-21)20-15-5-1-2-6-16(15)24-26-20/h7-8,13H,1-6,9-12H2,(H,24,26).
What are the key properties of 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one?
1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one has a molecular weight of 432.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one is sourced from PubChem (CID 53121445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).