1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium

C24H22N5O+ — CID 88924232

IUPAC1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium
SMILESCOc1ccc([N+]2(Cc3ccccc3)C(c3cnn(C)c3)=Cc3cnccc32)cn1
InChIInChI=1S/C24H22N5O/c1-28-16-20(14-27-28)23-12-19-13-25-11-10-22(19)29(23,17-18-6-4-3-5-7-18)21-8-9-24(30-2)26-15-21/h3-16H,17H2,1-2H3/q+1
InChIKeyJVFOHGJAHACLSK-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.57
Rot. Bonds5

About 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium

1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium (PubChem CID 88924232) has the molecular formula C24H22N5O+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium
PubChem CID88924232
Molecular FormulaC24H22N5O+
Molecular Weight396.47 g/mol
Exact Mass396.18
IUPAC Name1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium
SMILESCOc1ccc([N+]2(Cc3ccccc3)C(c3cnn(C)c3)=Cc3cnccc32)cn1
InChIInChI=1S/C24H22N5O/c1-28-16-20(14-27-28)23-12-19-13-25-11-10-22(19)29(23,17-18-6-4-3-5-7-18)21-8-9-24(30-2)26-15-21/h3-16H,17H2,1-2H3/q+1
InChIKeyJVFOHGJAHACLSK-UHFFFAOYSA-N
XLogP4.57
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium?
The IUPAC name of 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium (CID 88924232) is 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium.
What is the SMILES notation for 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium?
The canonical SMILES for 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium is COc1ccc([N+]2(Cc3ccccc3)C(c3cnn(C)c3)=Cc3cnccc32)cn1.
What is the InChIKey of 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium?
The InChIKey is JVFOHGJAHACLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N5O/c1-28-16-20(14-27-28)23-12-19-13-25-11-10-22(19)29(23,17-18-6-4-3-5-7-18)21-8-9-24(30-2)26-15-21/h3-16H,17H2,1-2H3/q+1.
What are the key properties of 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium?
1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium has a molecular weight of 396.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(6-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-1-ium is sourced from PubChem (CID 88924232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).