4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile

C19H15ClN6O — CID 146295576

About 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile

4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 146295576) has the molecular formula C19H15ClN6O and a molecular weight of 378.82 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile
• PubChem CID: 146295576
• Molecular Formula: C19H15ClN6O
• Molecular Weight: 378.82 g/mol
• Exact Mass: 378.10
• IUPAC Name: 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile
• SMILES: Cc1c(-n2c3cccn(Cc4ccc(Cl)nc4)c-3c(C#N)c2=O)cnn1C
• InChI: InChI=1S/C19H15ClN6O/c1-12-16(10-23-24(12)2)26-15-4-3-7-25(18(15)14(8-21)19(26)27)11-13-5-6-17(20)22-9-13/h3-7,9-10H,11H2,1-2H3
• InChIKey: RKTHASSIZIYASA-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 81.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.82
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?

The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile (CID 146295576) is 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?

The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile is Cc1c(-n2c3cccn(Cc4ccc(Cl)nc4)c-3c(C#N)c2=O)cnn1C.

What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?

The InChIKey is RKTHASSIZIYASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O/c1-12-16(10-23-24(12)2)26-15-4-3-7-25(18(15)14(8-21)19(26)27)11-13-5-6-17(20)22-9-13/h3-7,9-10H,11H2,1-2H3.

What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?

4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 378.82 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-3-pyridinyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 146295576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).