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

C22H16BrF4N5O3 — CID 59437297

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-(2,3-dihydroxypropyl)-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile (PubChem CID 59437297) has the molecular formula C22H16BrF4N5O3 and a molecular weight of 554.30 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.

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
• PubChem CID: 59437297
• Molecular Formula: C22H16BrF4N5O3
• Molecular Weight: 554.30 g/mol
• Exact Mass: 553.04
• 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
• SMILES: N#Cc1nn(CC(O)CO)c(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1Br
• InChI: InChI=1S/C22H16BrF4N5O3/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/h1-7,9,16,33-35H,10-11H2
• InChIKey: NAKUMJHAAMULQY-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 120.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.30
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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?

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 (CID 59437297) is 4-bromo-1-(2,3-dihydroxypropyl)-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?

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 is 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?

The InChIKey is NAKUMJHAAMULQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF4N5O3/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/h1-7,9,16,33-35H,10-11H2.

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-(2,3-dihydroxypropyl)-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile has a molecular weight of 554.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 59437297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).