3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol

C13H13F3N4O — CID 91275283

IUPAC3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol
SMILES[H]/N=N/C(C)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C13H13F3N4O/c1-7(18-17)10-12(21)11(20(2)19-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,17,21H,1-2H3/b18-17+
InChIKeyOBJWVZCMKFTHDK-ISLYRVAYSA-N
MW298.27 g/mol
LogP3.90
Rot. Bonds3

About 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol

3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol (PubChem CID 91275283) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol.

Molecular Properties

Compound Name3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol
PubChem CID91275283
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol
SMILES[H]/N=N/C(C)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C13H13F3N4O/c1-7(18-17)10-12(21)11(20(2)19-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,17,21H,1-2H3/b18-17+
InChIKeyOBJWVZCMKFTHDK-ISLYRVAYSA-N
XLogP3.90
TPSA74.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol?
The IUPAC name of 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol (CID 91275283) is 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol.
What is the SMILES notation for 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol?
The canonical SMILES for 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol is [H]/N=N/C(C)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol?
The InChIKey is OBJWVZCMKFTHDK-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-7(18-17)10-12(21)11(20(2)19-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,17,21H,1-2H3/b18-17+.
What are the key properties of 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol?
3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol has a molecular weight of 298.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-diazenylethyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-ol is sourced from PubChem (CID 91275283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).