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

C21H11F12N3O2 — CID 172578521

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

2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile (PubChem CID 172578521) has the molecular formula C21H11F12N3O2 and a molecular weight of 565.31 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
• PubChem CID: 172578521
• Molecular Formula: C21H11F12N3O2
• Molecular Weight: 565.31 g/mol
• Exact Mass: 565.07
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
• SMILES: N#CC1=NN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C(O)C1C(O)c1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C21H11F12N3O2/c22-18(23,24)8-1-3-10(11(5-8)20(28,29)30)16(37)15-13(7-34)35-36(17(15)38)14-4-2-9(19(25,26)27)6-12(14)21(31,32)33/h1-6,15-17,37-38H
• InChIKey: XVAWPSXQVVMDKQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 79.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.31
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
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]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile (CID 172578521) is 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-hydroxymethyl]-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]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile is N#CC1=NN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C(O)C1C(O)c1ccc(C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is XVAWPSXQVVMDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F12N3O2/c22-18(23,24)8-1-3-10(11(5-8)20(28,29)30)16(37)15-13(7-34)35-36(17(15)38)14-4-2-9(19(25,26)27)6-12(14)21(31,32)33/h1-6,15-17,37-38H.

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

2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile has a molecular weight of 565.31 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 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]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile is sourced from PubChem (CID 172578521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).