3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

C23H26ClN5O — CID 155381588

IUPAC3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESCC1(O)C2CCC1CN(c1cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc1Cl)C2
InChIInChI=1S/C23H26ClN5O/c1-22(30)16-2-3-17(22)12-27(11-16)21-5-20-15(4-19(21)24)9-26-29(20)18-10-25-28(13-18)23-6-14(7-23)8-23/h4-5,9-10,13-14,16-17,30H,2-3,6-8,11-12H2,1H3
InChIKeyJDNGGCNUFVNLBT-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.98
Rot. Bonds3

About 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 155381588) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID155381588
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESCC1(O)C2CCC1CN(c1cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc1Cl)C2
InChIInChI=1S/C23H26ClN5O/c1-22(30)16-2-3-17(22)12-27(11-16)21-5-20-15(4-19(21)24)9-26-29(20)18-10-25-28(13-18)23-6-14(7-23)8-23/h4-5,9-10,13-14,16-17,30H,2-3,6-8,11-12H2,1H3
InChIKeyJDNGGCNUFVNLBT-UHFFFAOYSA-N
XLogP3.98
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (CID 155381588) is 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is CC1(O)C2CCC1CN(c1cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc1Cl)C2.
What is the InChIKey of 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is JDNGGCNUFVNLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-22(30)16-2-3-17(22)12-27(11-16)21-5-20-15(4-19(21)24)9-26-29(20)18-10-25-28(13-18)23-6-14(7-23)8-23/h4-5,9-10,13-14,16-17,30H,2-3,6-8,11-12H2,1H3.
What are the key properties of 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 423.95 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 155381588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).