3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol

C₂₃H₂₆N₆O₂ — CID 156781839

About 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol

3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol (PubChem CID 156781839) has the molecular formula C₂₃H₂₆N₆O₂ and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol.

Molecular Properties

• Compound Name: 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol
• PubChem CID: 156781839
• Molecular Formula: C₂₃H₂₆N₆O₂
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.21
• IUPAC Name: 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol
• SMILES: C/C(=N\c1ccn(CCC(C)(C)O)n1)c1c(O)[nH]c2cnc(-c3cnccc3C)cc12
• InChI: InChI=1S/C23H26N6O2/c1-14-5-8-24-12-17(14)18-11-16-19(13-25-18)27-22(30)21(16)15(2)26-20-6-9-29(28-20)10-7-23(3,4)31/h5-6,8-9,11-13,27,30-31H,7,10H2,1-4H3/b26-15+
• InChIKey: AFVUYEAXAWJBAD-CVKSISIWSA-N
• XLogP: 4.14
• TPSA: 112.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol?

The IUPAC name of 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol (CID 156781839) is 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol.

What is the SMILES notation for 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol?

The canonical SMILES for 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol is C/C(=N\c1ccn(CCC(C)(C)O)n1)c1c(O)[nH]c2cnc(-c3cnccc3C)cc12.

What is the InChIKey of 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol?

The InChIKey is AFVUYEAXAWJBAD-CVKSISIWSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14-5-8-24-12-17(14)18-11-16-19(13-25-18)27-22(30)21(16)15(2)26-20-6-9-29(28-20)10-7-23(3,4)31/h5-6,8-9,11-13,27,30-31H,7,10H2,1-4H3/b26-15+.

What are the key properties of 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol?

3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol has a molecular weight of 418.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[1-(3-hydroxy-3-methylbutyl)pyrazol-3-yl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol is sourced from PubChem (CID 156781839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156781839 — identifiers, structure, computed properties (public domain)

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