2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile

C19H9F12N5O2 — CID 170785935

About 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile

2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile (PubChem CID 170785935) has the molecular formula C19H9F12N5O2 and a molecular weight of 567.29 g/mol. Its IUPAC name is 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
• PubChem CID: 170785935
• Molecular Formula: C19H9F12N5O2
• Molecular Weight: 567.29 g/mol
• Exact Mass: 567.06
• IUPAC Name: 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
• SMILES: N#CC1=NN(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)C(O)C1C(O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
• InChI: InChI=1S/C19H9F12N5O2/c20-16(21,22)9-1-6(2-10(33-9)17(23,24)25)14(37)13-8(5-32)35-36(15(13)38)7-3-11(18(26,27)28)34-12(4-7)19(29,30)31/h1-4,13-15,37-38H
• InChIKey: ONKPHTSZCKTXIU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 105.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.29
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

The IUPAC name of 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile (CID 170785935) is 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile.

What is the SMILES notation for 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

The canonical SMILES for 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile is N#CC1=NN(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)C(O)C1C(O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1.

What is the InChIKey of 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

The InChIKey is ONKPHTSZCKTXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F12N5O2/c20-16(21,22)9-1-6(2-10(33-9)17(23,24)25)14(37)13-8(5-32)35-36(15(13)38)7-3-11(18(26,27)28)34-12(4-7)19(29,30)31/h1-4,13-15,37-38H.

What are the key properties of 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile?

2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile has a molecular weight of 567.29 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile is sourced from PubChem (CID 170785935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).