4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile

C22H14BrF4N5O — CID 59437257

About 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile

4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile (PubChem CID 59437257) has the molecular formula C22H14BrF4N5O and a molecular weight of 520.28 g/mol. Its IUPAC name is 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile
• PubChem CID: 59437257
• Molecular Formula: C22H14BrF4N5O
• Molecular Weight: 520.28 g/mol
• Exact Mass: 519.03
• IUPAC Name: 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile
• SMILES: C=CCn1nc(C#N)c(Br)c1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C22H14BrF4N5O/c1-2-9-31-20(19(23)17(11-28)30-31)21(33,22(25,26)27)14-3-8-18-13(10-14)12-29-32(18)16-6-4-15(24)5-7-16/h2-8,10,12,33H,1,9H2
• InChIKey: PXFZXRFPEFLQCS-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 79.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.28
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile?

The IUPAC name of 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile (CID 59437257) is 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile.

What is the SMILES notation for 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile?

The canonical SMILES for 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile is C=CCn1nc(C#N)c(Br)c1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.

What is the InChIKey of 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile?

The InChIKey is PXFZXRFPEFLQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF4N5O/c1-2-9-31-20(19(23)17(11-28)30-31)21(33,22(25,26)27)14-3-8-18-13(10-14)12-29-32(18)16-6-4-15(24)5-7-16/h2-8,10,12,33H,1,9H2.

What are the key properties of 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile?

4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile has a molecular weight of 520.28 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 59437257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).