3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

C22H24N6O — CID 164848122

IUPAC3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILES[C-]#[N+]c1cc2cnn(-c3cnn(C4CC4)c3)c2cc1N1CC2CCC(C1)C2(C)O
InChIInChI=1S/C22H24N6O/c1-22(29)15-3-4-16(22)12-26(11-15)21-8-20-14(7-19(21)23-2)9-25-28(20)18-10-24-27(13-18)17-5-6-17/h7-10,13,15-17,29H,3-6,11-12H2,1H3
InChIKeyXTLUUOVEWVSFHD-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.70
Rot. Bonds3

About 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 164848122) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID164848122
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILES[C-]#[N+]c1cc2cnn(-c3cnn(C4CC4)c3)c2cc1N1CC2CCC(C1)C2(C)O
InChIInChI=1S/C22H24N6O/c1-22(29)15-3-4-16(22)12-26(11-15)21-8-20-14(7-19(21)23-2)9-25-28(20)18-10-24-27(13-18)17-5-6-17/h7-10,13,15-17,29H,3-6,11-12H2,1H3
InChIKeyXTLUUOVEWVSFHD-UHFFFAOYSA-N
XLogP3.70
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (CID 164848122) is 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is [C-]#[N+]c1cc2cnn(-c3cnn(C4CC4)c3)c2cc1N1CC2CCC(C1)C2(C)O.
What is the InChIKey of 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is XTLUUOVEWVSFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-22(29)15-3-4-16(22)12-26(11-15)21-8-20-14(7-19(21)23-2)9-25-28(20)18-10-24-27(13-18)17-5-6-17/h7-10,13,15-17,29H,3-6,11-12H2,1H3.
What are the key properties of 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 388.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-cyclopropylpyrazol-4-yl)-5-isocyanoindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 164848122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).