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

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Related Compounds

5-(1-methylpyrazol-4-yl)-3-[1-(1-phenylethyl)triazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 66779630
2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole
CID 135981818
[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-oxadiazol-5-yl]-phenylmethanone
CID 135981907
3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid
CID 57335706
N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 118879838
2-benzyl-5-methyl-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 57344834
4-N-benzyl-4-N-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
CID 57335419
(2-chlorophenyl)-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-1,2,4-triazol-5-yl]methanol
CID 135981844
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetohydrazide
CID 59320322
4-(1-methoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 53252762
3-[5-[(2-fluorophenyl)methyl]-4H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 161039948
4-N-(2-fluorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
CID 57335274

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).