3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine

C19H16N6O — CID 135497884

IUPAC3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cc[nH]c5)cc34)nc12
InChIInChI=1S/C19H16N6O/c1-26-10-12-3-2-4-15-16(12)23-19(22-15)17-14-7-13(11-5-6-20-8-11)9-21-18(14)25-24-17/h2-9,20H,10H2,1H3,(H,22,23)(H,21,24,25)
InChIKeyTUJOCGINXRWCJT-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.64
Rot. Bonds4

About 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine

3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 135497884) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID135497884
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cc[nH]c5)cc34)nc12
InChIInChI=1S/C19H16N6O/c1-26-10-12-3-2-4-15-16(12)23-19(22-15)17-14-7-13(11-5-6-20-8-11)9-21-18(14)25-24-17/h2-9,20H,10H2,1H3,(H,22,23)(H,21,24,25)
InChIKeyTUJOCGINXRWCJT-UHFFFAOYSA-N
XLogP3.64
TPSA95.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine (CID 135497884) is 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cc[nH]c5)cc34)nc12.
What is the InChIKey of 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is TUJOCGINXRWCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c1-26-10-12-3-2-4-15-16(12)23-19(22-15)17-14-7-13(11-5-6-20-8-11)9-21-18(14)25-24-17/h2-9,20H,10H2,1H3,(H,22,23)(H,21,24,25).
What are the key properties of 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine?
3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 344.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 135497884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).