3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one

C24H21N7O — CID 162683580

IUPAC3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCn1ccc(Cc2ccc3c4cnn(Cc5cccc6[nH]ncc56)c(=O)c4n(C)c3c2)n1
InChIInChI=1S/C24H21N7O/c1-29-9-8-17(28-29)10-15-6-7-18-20-13-26-31(24(32)23(20)30(2)22(18)11-15)14-16-4-3-5-21-19(16)12-25-27-21/h3-9,11-13H,10,14H2,1-2H3,(H,25,27)
InChIKeySLUBXHZXPLKSFE-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.14
Rot. Bonds4

About 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one

3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one (PubChem CID 162683580) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one
PubChem CID162683580
Molecular FormulaC24H21N7O
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCn1ccc(Cc2ccc3c4cnn(Cc5cccc6[nH]ncc56)c(=O)c4n(C)c3c2)n1
InChIInChI=1S/C24H21N7O/c1-29-9-8-17(28-29)10-15-6-7-18-20-13-26-31(24(32)23(20)30(2)22(18)11-15)14-16-4-3-5-21-19(16)12-25-27-21/h3-9,11-13H,10,14H2,1-2H3,(H,25,27)
InChIKeySLUBXHZXPLKSFE-UHFFFAOYSA-N
XLogP3.14
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
CID 170353334
3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683822
3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683788
3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one
CID 162683566
7-(2-fluorophenoxy)-3-(1H-indazol-4-ylmethyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 162683809
8-bromo-5-methyl-3-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one
CID 154681906
10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
CID 162683544
3-[[10-(1H-indazol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methylamino]cyclopropane-1,2-dione
CID 163575847
7-hydroxy-3-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683757
4-(1H-indazol-4-ylmethyl)-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167533330
3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683493
4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167673474

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one (CID 162683580) is 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one is Cn1ccc(Cc2ccc3c4cnn(Cc5cccc6[nH]ncc56)c(=O)c4n(C)c3c2)n1.
What is the InChIKey of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one?
The InChIKey is SLUBXHZXPLKSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O/c1-29-9-8-17(28-29)10-15-6-7-18-20-13-26-31(24(32)23(20)30(2)22(18)11-15)14-16-4-3-5-21-19(16)12-25-27-21/h3-9,11-13H,10,14H2,1-2H3,(H,25,27).
What are the key properties of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one?
3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one has a molecular weight of 423.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 162683580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).