3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid

C25H21N5O5 — CID 135469604

IUPAC3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCNC(=O)c1ccc(N2N=C(C)C(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)C2=O)cc1
InChIInChI=1S/C25H21N5O5/c1-14-21(24(33)30(29-14)18-11-9-15(10-12-18)23(32)26-2)28-27-20-8-4-7-19(22(20)31)16-5-3-6-17(13-16)25(34)35/h3-13,21,31H,1-2H3,(H,26,32)(H,34,35)/b28-27+
InChIKeyXJCTVYYTSCSKBY-BYYHNAKLSA-N
MW471.47 g/mol
LogP3.99
Rot. Bonds6

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

3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (PubChem CID 135469604) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
PubChem CID135469604
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCNC(=O)c1ccc(N2N=C(C)C(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)C2=O)cc1
InChIInChI=1S/C25H21N5O5/c1-14-21(24(33)30(29-14)18-11-9-15(10-12-18)23(32)26-2)28-27-20-8-4-7-19(22(20)31)16-5-3-6-17(13-16)25(34)35/h3-13,21,31H,1-2H3,(H,26,32)(H,34,35)/b28-27+
InChIKeyXJCTVYYTSCSKBY-BYYHNAKLSA-N
XLogP3.99
TPSA144.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135779901
3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide
CID 135547975
3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 10184772
3-hydroxy-4-[3-(methylcarbamoyl)phenyl]benzoic acid
CID 53227053
CID 170840686
CID 170840686
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
sodium 2-[[1-[4-[(E)-2-[4-[[N-[4-[(E)-2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-C-hydroxycarbonimidoyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 171376952
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850851
4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 136737995
2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 99116533

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (CID 135469604) is 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is CNC(=O)c1ccc(N2N=C(C)C(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)C2=O)cc1.
What is the InChIKey of 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The InChIKey is XJCTVYYTSCSKBY-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-14-21(24(33)30(29-14)18-11-9-15(10-12-18)23(32)26-2)28-27-20-8-4-7-19(22(20)31)16-5-3-6-17(13-16)25(34)35/h3-13,21,31H,1-2H3,(H,26,32)(H,34,35)/b28-27+.
What are the key properties of 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid has a molecular weight of 471.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is sourced from PubChem (CID 135469604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).