4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C17H11F3N6O6 — CID 5079520

IUPAC4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H11F3N6O6/c1-8-15(22-21-11-7-10(25(29)30)3-5-14(11)27)16(28)24(23-8)12-4-2-9(17(18,19)20)6-13(12)26(31)32/h2-7,23,27H,1H3/b22-21+
InChIKeyMDMASYXXJZSWFZ-QURGRASLSA-N
MW452.31 g/mol
LogP4.43
Rot. Bonds5

About 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 5079520) has the molecular formula C17H11F3N6O6 and a molecular weight of 452.31 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID5079520
Molecular FormulaC17H11F3N6O6
Molecular Weight452.31 g/mol
Exact Mass452.07
IUPAC Name4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H11F3N6O6/c1-8-15(22-21-11-7-10(25(29)30)3-5-14(11)27)16(28)24(23-8)12-4-2-9(17(18,19)20)6-13(12)26(31)32/h2-7,23,27H,1H3/b22-21+
InChIKeyMDMASYXXJZSWFZ-QURGRASLSA-N
XLogP4.43
TPSA169.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 5079520) is 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is MDMASYXXJZSWFZ-QURGRASLSA-N. The full InChI is InChI=1S/C17H11F3N6O6/c1-8-15(22-21-11-7-10(25(29)30)3-5-14(11)27)16(28)24(23-8)12-4-2-9(17(18,19)20)6-13(12)26(31)32/h2-7,23,27H,1H3/b22-21+.
What are the key properties of 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 452.31 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 5079520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).