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

C44H29BrF8N10O2 — CID 158201991

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

4-bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone (PubChem CID 158201991) has the molecular formula C44H29BrF8N10O2 and a molecular weight of 961.67 g/mol. Its IUPAC name is 4-bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 4-bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone
• PubChem CID: 158201991
• Molecular Formula: C44H29BrF8N10O2
• Molecular Weight: 961.67 g/mol
• Exact Mass: 960.15
• IUPAC Name: 4-bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone
• SMILES: C=CCn1cc(Br)c(C#N)n1.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c(C#N)n1.O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C22H15F4N5O.C15H8F4N2O.C7H6BrN3/c1-2-9-30-13-18(19(11-27)29-30)21(32,22(24,25)26)15-3-8-20-14(10-15)12-28-31(20)17-6-4-16(23)5-7-17;16-11-2-4-12(5-3-11)21-13-6-1-9(7-10(13)8-20-21)14(22)15(17,18)19;1-2-3-11-5-6(8)7(4-9)10-11/h2-8,10,12-13,32H,1,9H2;1-8H;2,5H,1,3H2
• InChIKey: GBAZDPIEYDQEMU-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 156.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.67
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 4-bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone (CID 158201991) is 4-bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone.

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

The canonical SMILES for 4-bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone is C=CCn1cc(Br)c(C#N)n1.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c(C#N)n1.O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.

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

The InChIKey is GBAZDPIEYDQEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5O.C15H8F4N2O.C7H6BrN3/c1-2-9-30-13-18(19(11-27)29-30)21(32,22(24,25)26)15-3-8-20-14(10-15)12-28-31(20)17-6-4-16(23)5-7-17;16-11-2-4-12(5-3-11)21-13-6-1-9(7-10(13)8-20-21)14(22)15(17,18)19;1-2-3-11-5-6(8)7(4-9)10-11/h2-8,10,12-13,32H,1,9H2;1-8H;2,5H,1,3H2.

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

4-bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone has a molecular weight of 961.67 g/mol, XLogP of 9.83, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone is sourced from PubChem (CID 158201991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).