1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C23H27FN6O2 — CID 137104063

About 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 137104063) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 137104063
• Molecular Formula: C23H27FN6O2
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.22
• IUPAC Name: 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1C=C2/C(=N/c3ccc(-c4cnn(C)c4)cc3F)NN(C3(C)CCOC3)C2CC1
• InChI: InChI=1S/C23H27FN6O2/c1-15(31)29-8-6-21-18(13-29)22(27-30(21)23(2)7-9-32-14-23)26-20-5-4-16(10-19(20)24)17-11-25-28(3)12-17/h4-5,10-13,21H,6-9,14H2,1-3H3,(H,26,27)
• InChIKey: IKQHJBVUUGADFY-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 137104063) is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1C=C2/C(=N/c3ccc(-c4cnn(C)c4)cc3F)NN(C3(C)CCOC3)C2CC1.

What is the InChIKey of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is IKQHJBVUUGADFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-15(31)29-8-6-21-18(13-29)22(27-30(21)23(2)7-9-32-14-23)26-20-5-4-16(10-19(20)24)17-11-25-28(3)12-17/h4-5,10-13,21H,6-9,14H2,1-3H3,(H,26,27).

What are the key properties of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 137104063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).