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

C21H24ClN5O — CID 155381690

IUPAC3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESCC1(O)C2CCC1CN(c1cc3c(cnn3-c3cnn(C4CC4)c3)cc1Cl)C2
InChIInChI=1S/C21H24ClN5O/c1-21(28)14-2-3-15(21)11-25(10-14)20-7-19-13(6-18(20)22)8-24-27(19)17-9-23-26(12-17)16-4-5-16/h6-9,12,14-16,28H,2-5,10-11H2,1H3
InChIKeyVAJVOHDOGYJQLY-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.81
Rot. Bonds3

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

3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 155381690) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID155381690
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESCC1(O)C2CCC1CN(c1cc3c(cnn3-c3cnn(C4CC4)c3)cc1Cl)C2
InChIInChI=1S/C21H24ClN5O/c1-21(28)14-2-3-15(21)11-25(10-14)20-7-19-13(6-18(20)22)8-24-27(19)17-9-23-26(12-17)16-4-5-16/h6-9,12,14-16,28H,2-5,10-11H2,1H3
InChIKeyVAJVOHDOGYJQLY-UHFFFAOYSA-N
XLogP3.81
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of 3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (CID 155381690) is 3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for 3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for 3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is CC1(O)C2CCC1CN(c1cc3c(cnn3-c3cnn(C4CC4)c3)cc1Cl)C2.
What is the InChIKey of 3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is VAJVOHDOGYJQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-21(28)14-2-3-15(21)11-25(10-14)20-7-19-13(6-18(20)22)8-24-27(19)17-9-23-26(12-17)16-4-5-16/h6-9,12,14-16,28H,2-5,10-11H2,1H3.
What are the key properties of 3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 397.91 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 155381690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).