7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline

C25H26N6O2 — CID 162502525

About 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline

7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline (PubChem CID 162502525) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline.

Molecular Properties

• Compound Name: 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline
• PubChem CID: 162502525
• Molecular Formula: C25H26N6O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline
• SMILES: [C-]#[N+]c1nc(-c2ccc3cc(OC)nnc3c2)c(-c2cnn(CCC(C)(C)OC)c2)cc1C
• InChI: InChI=1S/C25H26N6O2/c1-16-11-20(19-14-27-31(15-19)10-9-25(2,3)33-6)23(28-24(16)26-4)18-8-7-17-13-22(32-5)30-29-21(17)12-18/h7-8,11-15H,9-10H2,1-3,5-6H3
• InChIKey: NJNNYFJHPYYQQO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 79.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline?

The IUPAC name of 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline (CID 162502525) is 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline.

What is the SMILES notation for 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline?

The canonical SMILES for 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline is [C-]#[N+]c1nc(-c2ccc3cc(OC)nnc3c2)c(-c2cnn(CCC(C)(C)OC)c2)cc1C.

What is the InChIKey of 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline?

The InChIKey is NJNNYFJHPYYQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16-11-20(19-14-27-31(15-19)10-9-25(2,3)33-6)23(28-24(16)26-4)18-8-7-17-13-22(32-5)30-29-21(17)12-18/h7-8,11-15H,9-10H2,1-3,5-6H3.

What are the key properties of 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline?

7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline has a molecular weight of 442.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-isocyano-3-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-5-methyl-2-pyridinyl]-3-methoxycinnoline is sourced from PubChem (CID 162502525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).