3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C23H22N6O — CID 135981847

IUPAC3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCOC(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)n[nH]1
InChIInChI=1S/C23H22N6O/c1-3-30-22(15-7-5-4-6-8-15)21-10-20(27-28-21)19-13-25-23-18(19)9-16(11-24-23)17-12-26-29(2)14-17/h4-14,22H,3H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyIGDXZGTZQKYYJL-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.48
Rot. Bonds6

About 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 135981847) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID135981847
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCOC(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)n[nH]1
InChIInChI=1S/C23H22N6O/c1-3-30-22(15-7-5-4-6-8-15)21-10-20(27-28-21)19-13-25-23-18(19)9-16(11-24-23)17-12-26-29(2)14-17/h4-14,22H,3H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyIGDXZGTZQKYYJL-UHFFFAOYSA-N
XLogP4.48
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 135981847) is 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is CCOC(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)n[nH]1.
What is the InChIKey of 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IGDXZGTZQKYYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-3-30-22(15-7-5-4-6-8-15)21-10-20(27-28-21)19-13-25-23-18(19)9-16(11-24-23)17-12-26-29(2)14-17/h4-14,22H,3H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 398.47 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135981847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).