5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

C22H19N7O2 — CID 66779630

IUPAC5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCC(c1ccccc1)n1cc(-c2cn(C(=O)O)c3ncc(-c4cnn(C)c4)cc23)nn1
InChIInChI=1S/C22H19N7O2/c1-14(15-6-4-3-5-7-15)29-13-20(25-26-29)19-12-28(22(30)31)21-18(19)8-16(9-23-21)17-10-24-27(2)11-17/h3-14H,1-2H3,(H,30,31)
InChIKeyLKKDDPRHJAKRLA-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.83
Rot. Bonds4

About 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (PubChem CID 66779630) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
PubChem CID66779630
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCC(c1ccccc1)n1cc(-c2cn(C(=O)O)c3ncc(-c4cnn(C)c4)cc23)nn1
InChIInChI=1S/C22H19N7O2/c1-14(15-6-4-3-5-7-15)29-13-20(25-26-29)19-12-28(22(30)31)21-18(19)8-16(9-23-21)17-10-24-27(2)11-17/h3-14H,1-2H3,(H,30,31)
InChIKeyLKKDDPRHJAKRLA-UHFFFAOYSA-N
XLogP3.83
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (CID 66779630) is 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is CC(c1ccccc1)n1cc(-c2cn(C(=O)O)c3ncc(-c4cnn(C)c4)cc23)nn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The InChIKey is LKKDDPRHJAKRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-14(15-6-4-3-5-7-15)29-13-20(25-26-29)19-12-28(22(30)31)21-18(19)8-16(9-23-21)17-10-24-27(2)11-17/h3-14H,1-2H3,(H,30,31).
What are the key properties of 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid has a molecular weight of 413.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 66779630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).