3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid

C22H19N7O2 — CID 66778700

IUPAC3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid
SMILESCn1cc(-c2cnc3[nH]cc(-c4cn(C(CC(=O)O)c5ccccc5)nn4)c3c2)cn1
InChIInChI=1S/C22H19N7O2/c1-28-12-16(10-25-28)15-7-17-18(11-24-22(17)23-9-15)19-13-29(27-26-19)20(8-21(30)31)14-5-3-2-4-6-14/h2-7,9-13,20H,8H2,1H3,(H,23,24)(H,30,31)
InChIKeyHSQOYZNMXCDJGZ-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.29
Rot. Bonds6

About 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid

3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid (PubChem CID 66778700) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid
PubChem CID66778700
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid
SMILESCn1cc(-c2cnc3[nH]cc(-c4cn(C(CC(=O)O)c5ccccc5)nn4)c3c2)cn1
InChIInChI=1S/C22H19N7O2/c1-28-12-16(10-25-28)15-7-17-18(11-24-22(17)23-9-15)19-13-29(27-26-19)20(8-21(30)31)14-5-3-2-4-6-14/h2-7,9-13,20H,8H2,1H3,(H,23,24)(H,30,31)
InChIKeyHSQOYZNMXCDJGZ-UHFFFAOYSA-N
XLogP3.29
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic 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 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid (CID 66778700) is 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid is Cn1cc(-c2cnc3[nH]cc(-c4cn(C(CC(=O)O)c5ccccc5)nn4)c3c2)cn1.
What is the InChIKey of 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is HSQOYZNMXCDJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-28-12-16(10-25-28)15-7-17-18(11-24-22(17)23-9-15)19-13-29(27-26-19)20(8-21(30)31)14-5-3-2-4-6-14/h2-7,9-13,20H,8H2,1H3,(H,23,24)(H,30,31).
What are the key properties of 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid?
3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 413.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 66778700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).