4-bromo-1-prop-2-enylpyrazole-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;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone

C44H28Br2F8N10O2 — CID 161436893

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

4-bromo-1-prop-2-enylpyrazole-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;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone (PubChem CID 161436893) has the molecular formula C44H28Br2F8N10O2 and a molecular weight of 1040.57 g/mol. Its IUPAC name is 4-bromo-1-prop-2-enylpyrazole-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;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 4-bromo-1-prop-2-enylpyrazole-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;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone
• PubChem CID: 161436893
• Molecular Formula: C44H28Br2F8N10O2
• Molecular Weight: 1040.57 g/mol
• Exact Mass: 1038.06
• IUPAC Name: 4-bromo-1-prop-2-enylpyrazole-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;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone
• SMILES: C=CCn1cc(Br)c(C#N)n1.C=CCn1nc(C#N)c(Br)c1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C22H14BrF4N5O.C15H8F4N2O.C7H6BrN3/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;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/h2-8,10,12,33H,1,9H2;1-8H;2,5H,1,3H2
• InChIKey: VYTMWNSAVBMEOP-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 156.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.57
LogP ≤ 5	10.59
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;4-bromo-1-prop-2-enyl-5-[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;4-bromo-1-prop-2-enyl-5-[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 161436893) is 4-bromo-1-prop-2-enylpyrazole-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;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;4-bromo-1-prop-2-enyl-5-[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;4-bromo-1-prop-2-enyl-5-[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=CCn1nc(C#N)c(Br)c1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.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;4-bromo-1-prop-2-enyl-5-[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 VYTMWNSAVBMEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF4N5O.C15H8F4N2O.C7H6BrN3/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;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/h2-8,10,12,33H,1,9H2;1-8H;2,5H,1,3H2.

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

4-bromo-1-prop-2-enylpyrazole-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;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone has a molecular weight of 1040.57 g/mol, XLogP of 10.59, 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;4-bromo-1-prop-2-enyl-5-[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 161436893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).