2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol

C22H16F12N2O2 — CID 172578440

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol
SMILESCOC(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1C(C)=NN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1O
InChIInChI=1S/C22H16F12N2O2/c1-9-16(17(38-2)12-5-3-10(19(23,24)25)7-13(12)21(29,30)31)18(37)36(35-9)15-6-4-11(20(26,27)28)8-14(15)22(32,33)34/h3-8,16-18,37H,1-2H3
InChIKeyAOCWDKJXOPMFSJ-UHFFFAOYSA-N
MW568.36 g/mol
LogP7.28
Rot. Bonds4

About 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol

2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol (PubChem CID 172578440) has the molecular formula C22H16F12N2O2 and a molecular weight of 568.36 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol
PubChem CID172578440
Molecular FormulaC22H16F12N2O2
Molecular Weight568.36 g/mol
Exact Mass568.10
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol
SMILESCOC(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1C(C)=NN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1O
InChIInChI=1S/C22H16F12N2O2/c1-9-16(17(38-2)12-5-3-10(19(23,24)25)7-13(12)21(29,30)31)18(37)36(35-9)15-6-4-11(20(26,27)28)8-14(15)22(32,33)34/h3-8,16-18,37H,1-2H3
InChIKeyAOCWDKJXOPMFSJ-UHFFFAOYSA-N
XLogP7.28
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.36
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
CID 174306837
2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
CID 172578521
5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
CID 174379367
2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
CID 170785969
3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile
CID 174379522
2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one
CID 172578585
5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol
CID 174253672
1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 20613821
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 71616411
(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171264197
5-methyl-2-pyridin-4-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
CID 170785944
[2,4-bis(trifluoromethyl)phenyl]-cyclopropylmethanol
CID 139965713

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol (CID 172578440) is 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol is COC(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1C(C)=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]-5-methyl-3,4-dihydropyrazol-3-ol?
The InChIKey is AOCWDKJXOPMFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F12N2O2/c1-9-16(17(38-2)12-5-3-10(19(23,24)25)7-13(12)21(29,30)31)18(37)36(35-9)15-6-4-11(20(26,27)28)8-14(15)22(32,33)34/h3-8,16-18,37H,1-2H3.
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol?
2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol has a molecular weight of 568.36 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-5-methyl-3,4-dihydropyrazol-3-ol is sourced from PubChem (CID 172578440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).