1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane

C27H38N6O2 — CID 145092323

About 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane

1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane (PubChem CID 145092323) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane.

Molecular Properties

• Compound Name: 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane
• PubChem CID: 145092323
• Molecular Formula: C27H38N6O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.31
• IUPAC Name: 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane
• SMILES: CC(C)C1CCOC1.CCN(c1ccc(-c2cnn(C)c2)cc1)c1n[nH]c2c1CN(C(C)=O)CC2
• InChI: InChI=1S/C20H24N6O.C7H14O/c1-4-26(17-7-5-15(6-8-17)16-11-21-24(3)12-16)20-18-13-25(14(2)27)10-9-19(18)22-23-20;1-6(2)7-3-4-8-5-7/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,22,23);6-7H,3-5H2,1-2H3
• InChIKey: ZMEYCZBQUIFYNM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane?

The IUPAC name of 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane (CID 145092323) is 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane.

What is the SMILES notation for 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane?

The canonical SMILES for 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane is CC(C)C1CCOC1.CCN(c1ccc(-c2cnn(C)c2)cc1)c1n[nH]c2c1CN(C(C)=O)CC2.

What is the InChIKey of 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane?

The InChIKey is ZMEYCZBQUIFYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O.C7H14O/c1-4-26(17-7-5-15(6-8-17)16-11-21-24(3)12-16)20-18-13-25(14(2)27)10-9-19(18)22-23-20;1-6(2)7-3-4-8-5-7/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,22,23);6-7H,3-5H2,1-2H3.

What are the key properties of 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane?

1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane has a molecular weight of 478.64 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[N-ethyl-4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-propan-2-yloxolane is sourced from PubChem (CID 145092323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).