5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C17H13F3N4O — CID 4169729

IUPAC5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C17H13F3N4O/c1-11-15(22-21-13-7-3-2-4-8-13)16(25)24(23-11)14-9-5-6-12(10-14)17(18,19)20/h2-10,23H,1H3/b22-21+
InChIKeyRCVWYUQFRIXAAN-QURGRASLSA-N
MW346.31 g/mol
LogP4.91
Rot. Bonds3

About 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 4169729) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID4169729
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C17H13F3N4O/c1-11-15(22-21-13-7-3-2-4-8-13)16(25)24(23-11)14-9-5-6-12(10-14)17(18,19)20/h2-10,23H,1H3/b22-21+
InChIKeyRCVWYUQFRIXAAN-QURGRASLSA-N
XLogP4.91
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 4169729) is 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1ccccc1.
What is the InChIKey of 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is RCVWYUQFRIXAAN-QURGRASLSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-11-15(22-21-13-7-3-2-4-8-13)16(25)24(23-11)14-9-5-6-12(10-14)17(18,19)20/h2-10,23H,1H3/b22-21+.
What are the key properties of 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 346.31 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 4169729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).