2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol

C12H9Cl2F3N2O3 — CID 68710522

IUPAC2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol
SMILESCn1nc(C(F)(F)F)c(CO)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2F3N2O3/c1-19-11(5(4-20)10(18-19)12(15,16)17)22-9-3-8(21)6(13)2-7(9)14/h2-3,20-21H,4H2,1H3
InChIKeyZMDINTNNVBHTHK-UHFFFAOYSA-N
MW357.12 g/mol
LogP3.74
Rot. Bonds3

About 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol

2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol (PubChem CID 68710522) has the molecular formula C12H9Cl2F3N2O3 and a molecular weight of 357.12 g/mol. Its IUPAC name is 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol.

Molecular Properties

Compound Name2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol
PubChem CID68710522
Molecular FormulaC12H9Cl2F3N2O3
Molecular Weight357.12 g/mol
Exact Mass355.99
IUPAC Name2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol
SMILESCn1nc(C(F)(F)F)c(CO)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2F3N2O3/c1-19-11(5(4-20)10(18-19)12(15,16)17)22-9-3-8(21)6(13)2-7(9)14/h2-3,20-21H,4H2,1H3
InChIKeyZMDINTNNVBHTHK-UHFFFAOYSA-N
XLogP3.74
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2773826
CID 2773826
CID 19779914
CID 19779914
CID 19779915
CID 19779915
CID 19779923
CID 19779923
CID 68708040
CID 68708040
CID 68708345
CID 68708345
CID 68708457
CID 68708457
CID 68709699
CID 68709699
CID 68709702
CID 68709702
CID 68709999
CID 68709999
CID 68710519
CID 68710519
CID 68710520
CID 68710520

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol?
The IUPAC name of 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol (CID 68710522) is 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol.
What is the SMILES notation for 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol?
The canonical SMILES for 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol is Cn1nc(C(F)(F)F)c(CO)c1Oc1cc(O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol?
The InChIKey is ZMDINTNNVBHTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N2O3/c1-19-11(5(4-20)10(18-19)12(15,16)17)22-9-3-8(21)6(13)2-7(9)14/h2-3,20-21H,4H2,1H3.
What are the key properties of 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol?
2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol has a molecular weight of 357.12 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenol is sourced from PubChem (CID 68710522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).