ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C29H30FN5O4 — CID 126754198

About ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126754198) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• PubChem CID: 126754198
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc(OC4CCOCC4)c3F)c2)c1C1CC1c1cn(C)nn1
• InChI: InChI=1S/C29H30FN5O4/c1-3-38-29(36)24-16-31-35(28(24)23-15-22(23)25-17-34(2)33-32-25)19-7-4-6-18(14-19)21-8-5-9-26(27(21)30)39-20-10-12-37-13-11-20/h4-9,14,16-17,20,22-23H,3,10-13,15H2,1-2H3
• InChIKey: MKDTYLUZOZSCHN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 93.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126754198) is ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc(OC4CCOCC4)c3F)c2)c1C1CC1c1cn(C)nn1.

What is the InChIKey of ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The InChIKey is MKDTYLUZOZSCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-3-38-29(36)24-16-31-35(28(24)23-15-22(23)25-17-34(2)33-32-25)19-7-4-6-18(14-19)21-8-5-9-26(27(21)30)39-20-10-12-37-13-11-20/h4-9,14,16-17,20,22-23H,3,10-13,15H2,1-2H3.

What are the key properties of ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 531.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126754198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).