2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile

C22H13F12N3O2 — CID 174306837

About 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile

2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile (PubChem CID 174306837) has the molecular formula C22H13F12N3O2 and a molecular weight of 579.34 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
• PubChem CID: 174306837
• Molecular Formula: C22H13F12N3O2
• Molecular Weight: 579.34 g/mol
• Exact Mass: 579.08
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
• SMILES: COC(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1C(C#N)=NN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1O
• InChI: InChI=1S/C22H13F12N3O2/c1-39-17(11-4-2-9(19(23,24)25)6-12(11)21(29,30)31)16-14(8-35)36-37(18(16)38)15-5-3-10(20(26,27)28)7-13(15)22(32,33)34/h2-7,16-18,38H,1H3
• InChIKey: ZMBRSJLGTZQTFL-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 68.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.34
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile (CID 174306837) is 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile.

What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile is COC(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1C(C#N)=NN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1O.

What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

The InChIKey is ZMBRSJLGTZQTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F12N3O2/c1-39-17(11-4-2-9(19(23,24)25)6-12(11)21(29,30)31)16-14(8-35)36-37(18(16)38)15-5-3-10(20(26,27)28)7-13(15)22(32,33)34/h2-7,16-18,38H,1H3.

What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile has a molecular weight of 579.34 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile is sourced from PubChem (CID 174306837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).