5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C23H14F7N5O3 — CID 4291169

About 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 4291169) has the molecular formula C23H14F7N5O3 and a molecular weight of 541.38 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• PubChem CID: 4291169
• Molecular Formula: C23H14F7N5O3
• Molecular Weight: 541.38 g/mol
• Exact Mass: 541.10
• IUPAC Name: 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• SMILES: COc1cc(C=C(C#N)c2nn(CCO)c(N)c2C#N)ccc1Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C23H14F7N5O3/c1-37-14-7-10(6-11(8-31)20-12(9-32)22(33)35(34-20)4-5-36)2-3-13(14)38-21-18(26)16(24)15(23(28,29)30)17(25)19(21)27/h2-3,6-7,36H,4-5,33H2,1H3
• InChIKey: WVKBJLAXAXNDFW-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 130.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.38
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 4291169) is 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1cc(C=C(C#N)c2nn(CCO)c(N)c2C#N)ccc1Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The InChIKey is WVKBJLAXAXNDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F7N5O3/c1-37-14-7-10(6-11(8-31)20-12(9-32)22(33)35(34-20)4-5-36)2-3-13(14)38-21-18(26)16(24)15(23(28,29)30)17(25)19(21)27/h2-3,6-7,36H,4-5,33H2,1H3.

What are the key properties of 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 541.38 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 4291169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).