12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one

C24H25N10O+ — CID 166596235

IUPAC12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one
SMILESCCCCC[n+]1c2c(c(=O)n3c(C)nnc31)=NC(c1cnn(Cc3cnc4cnn(C)c4c3)c1)=C2
InChIInChI=1S/C24H25N10O/c1-4-5-6-7-33-21-9-18(28-22(21)23(35)34-15(2)29-30-24(33)34)17-11-27-32(14-17)13-16-8-20-19(25-10-16)12-26-31(20)3/h8-12,14H,4-7,13H2,1-3H3/q+1
InChIKeyJGYXGYIGXSBZAN-UHFFFAOYSA-N
MW469.53 g/mol
LogP1.25
Rot. Bonds7

About 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one

12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one (PubChem CID 166596235) has the molecular formula C24H25N10O+ and a molecular weight of 469.53 g/mol. Its IUPAC name is 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one.

Molecular Properties

Compound Name12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one
PubChem CID166596235
Molecular FormulaC24H25N10O+
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one
SMILESCCCCC[n+]1c2c(c(=O)n3c(C)nnc31)=NC(c1cnn(Cc3cnc4cnn(C)c4c3)c1)=C2
InChIInChI=1S/C24H25N10O/c1-4-5-6-7-33-21-9-18(28-22(21)23(35)34-15(2)29-30-24(33)34)17-11-27-32(14-17)13-16-8-20-19(25-10-16)12-26-31(20)3/h8-12,14H,4-7,13H2,1-3H3/q+1
InChIKeyJGYXGYIGXSBZAN-UHFFFAOYSA-N
XLogP1.25
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
The IUPAC name of 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one (CID 166596235) is 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one.
What is the SMILES notation for 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
The canonical SMILES for 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one is CCCCC[n+]1c2c(c(=O)n3c(C)nnc31)=NC(c1cnn(Cc3cnc4cnn(C)c4c3)c1)=C2.
What is the InChIKey of 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
The InChIKey is JGYXGYIGXSBZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N10O/c1-4-5-6-7-33-21-9-18(28-22(21)23(35)34-15(2)29-30-24(33)34)17-11-27-32(14-17)13-16-8-20-19(25-10-16)12-26-31(20)3/h8-12,14H,4-7,13H2,1-3H3/q+1.
What are the key properties of 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one has a molecular weight of 469.53 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-5-[1-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)methyl]pyrazol-4-yl]-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one is sourced from PubChem (CID 166596235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).