4-bromo-1-(2,3-dihydroxypropyl)-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

C44H30Br2F8N10O4 — CID 158814596

About 4-bromo-1-(2,3-dihydroxypropyl)-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

4-bromo-1-(2,3-dihydroxypropyl)-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 158814596) has the molecular formula C44H30Br2F8N10O4 and a molecular weight of 1074.58 g/mol. Its IUPAC name is 4-bromo-1-(2,3-dihydroxypropyl)-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.

Molecular Properties

• Compound Name: 4-bromo-1-(2,3-dihydroxypropyl)-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: 158814596
• Molecular Formula: C44H30Br2F8N10O4
• Molecular Weight: 1074.58 g/mol
• Exact Mass: 1072.07
• IUPAC Name: 4-bromo-1-(2,3-dihydroxypropyl)-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
• SMILES: C=CCn1nc(C#N)c(Br)c1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.N#Cc1nn(CC(O)CO)c(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1Br
• InChI: InChI=1S/C22H16BrF4N5O3.C22H14BrF4N5O/c23-19-17(8-28)30-31(10-16(34)11-33)20(19)21(35,22(25,26)27)13-1-6-18-12(7-13)9-29-32(18)15-4-2-14(24)3-5-15;1-2-9-31-20(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/h1-7,9,16,33-35H,10-11H2;2-8,10,12,33H,1,9H2
• InChIKey: IVCLYVRLSFZAIO-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 199.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.58
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,3-dihydroxypropyl)-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?

The IUPAC name of 4-bromo-1-(2,3-dihydroxypropyl)-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 (CID 158814596) is 4-bromo-1-(2,3-dihydroxypropyl)-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.

What is the SMILES notation for 4-bromo-1-(2,3-dihydroxypropyl)-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?

The canonical SMILES for 4-bromo-1-(2,3-dihydroxypropyl)-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 is C=CCn1nc(C#N)c(Br)c1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.N#Cc1nn(CC(O)CO)c(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1Br.

What is the InChIKey of 4-bromo-1-(2,3-dihydroxypropyl)-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?

The InChIKey is IVCLYVRLSFZAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF4N5O3.C22H14BrF4N5O/c23-19-17(8-28)30-31(10-16(34)11-33)20(19)21(35,22(25,26)27)13-1-6-18-12(7-13)9-29-32(18)15-4-2-14(24)3-5-15;1-2-9-31-20(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/h1-7,9,16,33-35H,10-11H2;2-8,10,12,33H,1,9H2.

What are the key properties of 4-bromo-1-(2,3-dihydroxypropyl)-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?

4-bromo-1-(2,3-dihydroxypropyl)-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 1074.58 g/mol, XLogP of 8.13, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(2,3-dihydroxypropyl)-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 is sourced from PubChem (CID 158814596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).