1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid

C19H11N7O2 — CID 168609777

IUPAC1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c(-c3ccc(NC(C#N)=C(C#N)C#N)cc3)ccnc21
InChIInChI=1S/C19H11N7O2/c1-26-18-16(17(25-26)19(27)28)14(6-7-23-18)11-2-4-13(5-3-11)24-15(10-22)12(8-20)9-21/h2-7,24H,1H3,(H,27,28)
InChIKeyAJZJBSAPUPSHCH-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.57
Rot. Bonds4

About 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid

1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 168609777) has the molecular formula C19H11N7O2 and a molecular weight of 369.34 g/mol. Its IUPAC name is 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid
PubChem CID168609777
Molecular FormulaC19H11N7O2
Molecular Weight369.34 g/mol
Exact Mass369.10
IUPAC Name1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c(-c3ccc(NC(C#N)=C(C#N)C#N)cc3)ccnc21
InChIInChI=1S/C19H11N7O2/c1-26-18-16(17(25-26)19(27)28)14(6-7-23-18)11-2-4-13(5-3-11)24-15(10-22)12(8-20)9-21/h2-7,24H,1H3,(H,27,28)
InChIKeyAJZJBSAPUPSHCH-UHFFFAOYSA-N
XLogP2.57
TPSA151.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid (CID 168609777) is 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid is Cn1nc(C(=O)O)c2c(-c3ccc(NC(C#N)=C(C#N)C#N)cc3)ccnc21.
What is the InChIKey of 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is AJZJBSAPUPSHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N7O2/c1-26-18-16(17(25-26)19(27)28)14(6-7-23-18)11-2-4-13(5-3-11)24-15(10-22)12(8-20)9-21/h2-7,24H,1H3,(H,27,28).
What are the key properties of 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid?
1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 168609777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).