methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate

C26H22FN3O4 — CID 129025133

About methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate

methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate (PubChem CID 129025133) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate
• PubChem CID: 129025133
• Molecular Formula: C26H22FN3O4
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.16
• IUPAC Name: methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N4C=C5CC4CO5)c3F)c2)c1C1CC1
• InChI: InChI=1S/C26H22FN3O4/c1-33-26(32)22-12-28-30(24(22)15-8-9-15)17-5-2-4-16(10-17)20-6-3-7-21(23(20)27)25(31)29-13-19-11-18(29)14-34-19/h2-7,10,12-13,15,18H,8-9,11,14H2,1H3
• InChIKey: SNVKYPCXKRLVLG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate?

The IUPAC name of methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate (CID 129025133) is methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate?

The canonical SMILES for methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N4C=C5CC4CO5)c3F)c2)c1C1CC1.

What is the InChIKey of methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate?

The InChIKey is SNVKYPCXKRLVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-33-26(32)22-12-28-30(24(22)15-8-9-15)17-5-2-4-16(10-17)20-6-3-7-21(23(20)27)25(31)29-13-19-11-18(29)14-34-19/h2-7,10,12-13,15,18H,8-9,11,14H2,1H3.

What are the key properties of methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate?

methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 129025133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).