2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole

C25H24F6N4O2 — CID 160586768

IUPAC2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCOc1cc(C(F)(F)F)ccc1-n1nc(C)cc1C.Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2O)n1
InChIInChI=1S/C13H13F3N2O.C12H11F3N2O/c1-8-6-9(2)18(17-8)11-5-4-10(13(14,15)16)7-12(11)19-3;1-7-5-8(2)17(16-7)10-4-3-9(6-11(10)18)12(13,14)15/h4-7H,1-3H3;3-6,18H,1-2H3
InChIKeyRCMLSSOURYQLNC-UHFFFAOYSA-N
MW526.48 g/mol
LogP6.73
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole

2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole (PubChem CID 160586768) has the molecular formula C25H24F6N4O2 and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
PubChem CID160586768
Molecular FormulaC25H24F6N4O2
Molecular Weight526.48 g/mol
Exact Mass526.18
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCOc1cc(C(F)(F)F)ccc1-n1nc(C)cc1C.Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2O)n1
InChIInChI=1S/C13H13F3N2O.C12H11F3N2O/c1-8-6-9(2)18(17-8)11-5-4-10(13(14,15)16)7-12(11)19-3;1-7-5-8(2)17(16-7)10-4-3-9(6-11(10)18)12(13,14)15/h4-7H,1-3H3;3-6,18H,1-2H3
InChIKeyRCMLSSOURYQLNC-UHFFFAOYSA-N
XLogP6.73
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole (CID 160586768) is 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole is COc1cc(C(F)(F)F)ccc1-n1nc(C)cc1C.Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
The InChIKey is RCMLSSOURYQLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O.C12H11F3N2O/c1-8-6-9(2)18(17-8)11-5-4-10(13(14,15)16)7-12(11)19-3;1-7-5-8(2)17(16-7)10-4-3-9(6-11(10)18)12(13,14)15/h4-7H,1-3H3;3-6,18H,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole has a molecular weight of 526.48 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenol;1-[2-methoxy-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 160586768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).