methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate

C17H16FN3O3 — CID 155486294

About methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate

methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate (PubChem CID 155486294) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
• PubChem CID: 155486294
• Molecular Formula: C17H16FN3O3
• Molecular Weight: 329.33 g/mol
• Exact Mass: 329.12
• IUPAC Name: methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(-n2nccc2OCC2=CC(F)=CCC2)c1
• InChI: InChI=1S/C17H16FN3O3/c1-23-17(22)13-5-7-19-15(10-13)21-16(6-8-20-21)24-11-12-3-2-4-14(18)9-12/h4-10H,2-3,11H2,1H3
• InChIKey: QEXJQLZYPZPQSH-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.33
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?

The IUPAC name of methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate (CID 155486294) is methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?

The canonical SMILES for methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-n2nccc2OCC2=CC(F)=CCC2)c1.

What is the InChIKey of methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?

The InChIKey is QEXJQLZYPZPQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-23-17(22)13-5-7-19-15(10-13)21-16(6-8-20-21)24-11-12-3-2-4-14(18)9-12/h4-10H,2-3,11H2,1H3.

What are the key properties of methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?

methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(3-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 155486294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).