3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid

C23H13F5N4O3 — CID 10184772

IUPAC3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)C1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C23H13F5N4O3/c1-10-20(22(33)32(31-10)21-18(27)16(25)15(24)17(26)19(21)28)30-29-14-7-3-5-12(9-14)11-4-2-6-13(8-11)23(34)35/h2-9,20H,1H3,(H,34,35)/b30-29+
InChIKeyUMSKQGQMTKOYMO-QVIHXGFCSA-N
MW488.37 g/mol
LogP5.62
Rot. Bonds5

About 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid

3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (PubChem CID 10184772) has the molecular formula C23H13F5N4O3 and a molecular weight of 488.37 g/mol. Its IUPAC name is 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
PubChem CID10184772
Molecular FormulaC23H13F5N4O3
Molecular Weight488.37 g/mol
Exact Mass488.09
IUPAC Name3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)C1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C23H13F5N4O3/c1-10-20(22(33)32(31-10)21-18(27)16(25)15(24)17(26)19(21)28)30-29-14-7-3-5-12(9-14)11-4-2-6-13(8-11)23(34)35/h2-9,20H,1H3,(H,34,35)/b30-29+
InChIKeyUMSKQGQMTKOYMO-QVIHXGFCSA-N
XLogP5.62
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118446
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135469604
3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid
CID 11603982
2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 99116533
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
(4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119086
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 2857561
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135779901
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (CID 10184772) is 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)C1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The InChIKey is UMSKQGQMTKOYMO-QVIHXGFCSA-N. The full InChI is InChI=1S/C23H13F5N4O3/c1-10-20(22(33)32(31-10)21-18(27)16(25)15(24)17(26)19(21)28)30-29-14-7-3-5-12(9-14)11-4-2-6-13(8-11)23(34)35/h2-9,20H,1H3,(H,34,35)/b30-29+.
What are the key properties of 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid has a molecular weight of 488.37 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is sourced from PubChem (CID 10184772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).