4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile

C23H15F9N4O2 — CID 174306750

About 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile

4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile (PubChem CID 174306750) has the molecular formula C23H15F9N4O2 and a molecular weight of 550.38 g/mol. Its IUPAC name is 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile
• PubChem CID: 174306750
• Molecular Formula: C23H15F9N4O2
• Molecular Weight: 550.38 g/mol
• Exact Mass: 550.11
• IUPAC Name: 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile
• SMILES: Cc1cc(N2N=C(C(F)(F)F)C(C(O)c3cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c3)C2O)cc(C)c1C#N
• InChI: InChI=1S/C23H15F9N4O2/c1-9-3-12(4-10(2)13(9)7-33)36-20(38)17(19(35-36)23(30,31)32)18(37)11-5-15(21(24,25)26)14(8-34)16(6-11)22(27,28)29/h3-6,17-18,20,37-38H,1-2H3
• InChIKey: JZQRENXXHSLBPI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 103.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile?

The IUPAC name of 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile (CID 174306750) is 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile.

What is the SMILES notation for 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile?

The canonical SMILES for 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile is Cc1cc(N2N=C(C(F)(F)F)C(C(O)c3cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c3)C2O)cc(C)c1C#N.

What is the InChIKey of 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile?

The InChIKey is JZQRENXXHSLBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F9N4O2/c1-9-3-12(4-10(2)13(9)7-33)36-20(38)17(19(35-36)23(30,31)32)18(37)11-5-15(21(24,25)26)14(8-34)16(6-11)22(27,28)29/h3-6,17-18,20,37-38H,1-2H3.

What are the key properties of 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile?

4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile has a molecular weight of 550.38 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile is sourced from PubChem (CID 174306750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).