2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one

C17H11Cl2F3N4O — CID 2741097

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C17H11Cl2F3N4O/c1-9-14(24-23-11-5-3-2-4-6-11)16(27)26(25-9)15-12(18)7-10(8-13(15)19)17(20,21)22/h2-8,25H,1H3/b24-23+
InChIKeyBCYCWPVDKBJHRI-WCWDXBQESA-N
MW415.20 g/mol
LogP6.22
Rot. Bonds3

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one (PubChem CID 2741097) has the molecular formula C17H11Cl2F3N4O and a molecular weight of 415.20 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one
PubChem CID2741097
Molecular FormulaC17H11Cl2F3N4O
Molecular Weight415.20 g/mol
Exact Mass414.03
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C17H11Cl2F3N4O/c1-9-14(24-23-11-5-3-2-4-6-11)16(27)26(25-9)15-12(18)7-10(8-13(15)19)17(20,21)22/h2-8,25H,1H3/b24-23+
InChIKeyBCYCWPVDKBJHRI-WCWDXBQESA-N
XLogP6.22
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 56.22
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 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one (CID 2741097) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1/N=N/c1ccccc1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one?
The InChIKey is BCYCWPVDKBJHRI-WCWDXBQESA-N. The full InChI is InChI=1S/C17H11Cl2F3N4O/c1-9-14(24-23-11-5-3-2-4-6-11)16(27)26(25-9)15-12(18)7-10(8-13(15)19)17(20,21)22/h2-8,25H,1H3/b24-23+.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one has a molecular weight of 415.20 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2741097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).