4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile

C23H22N8O — CID 137305580

IUPAC4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile
SMILESCn1nc(-c2ccc(C#N)cc2)c2ccnc(-n3[nH]c4c(c3=O)CCCC4)cc(N)[nH]c21
InChIInChI=1S/C23H22N8O/c1-30-22-17(21(29-30)15-8-6-14(13-24)7-9-15)10-11-26-20(12-19(25)27-22)31-23(32)16-4-2-3-5-18(16)28-31/h6-12,27-28H,2-5,25H2,1H3/b11-10-,19-12-,26-20+
InChIKeyRJQGATYUNKWCEO-VALJAMOSSA-N
MW426.48 g/mol
LogP2.90
Rot. Bonds2

About 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile

4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile (PubChem CID 137305580) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile
PubChem CID137305580
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile
SMILESCn1nc(-c2ccc(C#N)cc2)c2ccnc(-n3[nH]c4c(c3=O)CCCC4)cc(N)[nH]c21
InChIInChI=1S/C23H22N8O/c1-30-22-17(21(29-30)15-8-6-14(13-24)7-9-15)10-11-26-20(12-19(25)27-22)31-23(32)16-4-2-3-5-18(16)28-31/h6-12,27-28H,2-5,25H2,1H3/b11-10-,19-12-,26-20+
InChIKeyRJQGATYUNKWCEO-VALJAMOSSA-N
XLogP2.90
TPSA134.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile?
The IUPAC name of 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile (CID 137305580) is 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile.
What is the SMILES notation for 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile?
The canonical SMILES for 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile is Cn1nc(-c2ccc(C#N)cc2)c2ccnc(-n3[nH]c4c(c3=O)CCCC4)cc(N)[nH]c21.
What is the InChIKey of 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile?
The InChIKey is RJQGATYUNKWCEO-VALJAMOSSA-N. The full InChI is InChI=1S/C23H22N8O/c1-30-22-17(21(29-30)15-8-6-14(13-24)7-9-15)10-11-26-20(12-19(25)27-22)31-23(32)16-4-2-3-5-18(16)28-31/h6-12,27-28H,2-5,25H2,1H3/b11-10-,19-12-,26-20+.
What are the key properties of 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile?
4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile has a molecular weight of 426.48 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-amino-1-methyl-7-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-10H-pyrazolo[5,4-f][1,5]diazonin-3-yl]benzonitrile is sourced from PubChem (CID 137305580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).