2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid

C21H17N5O7 — CID 98540984

IUPAC2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCC1=NN(C(=O)CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)[C@@H]1/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C21H17N5O7/c1-11-18(24-23-15-5-3-2-4-14(15)21(32)33)19(29)26(25-11)17(28)10-16(27)22-13-8-6-12(7-9-13)20(30)31/h2-9,18H,10H2,1H3,(H,22,27)(H,30,31)(H,32,33)/b24-23+/t18-/m1/s1
InChIKeyJLNYJNUKSALTHI-IUBFCHALSA-N
MW451.40 g/mol
LogP2.31
Rot. Bonds7

About 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid

2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 98540984) has the molecular formula C21H17N5O7 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID98540984
Molecular FormulaC21H17N5O7
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC Name2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCC1=NN(C(=O)CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)[C@@H]1/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C21H17N5O7/c1-11-18(24-23-15-5-3-2-4-14(15)21(32)33)19(29)26(25-11)17(28)10-16(27)22-13-8-6-12(7-9-13)20(30)31/h2-9,18H,10H2,1H3,(H,22,27)(H,30,31)(H,32,33)/b24-23+/t18-/m1/s1
InChIKeyJLNYJNUKSALTHI-IUBFCHALSA-N
XLogP2.31
TPSA178.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118125
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
4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate
CID 152777341
4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106399
CID 170840686
CID 170840686
(4S)-3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazole-1-carbothioamide
CID 92539911
(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
CID 98119033
4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3136254
4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid
CID 3644129
N-[(4S)-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 136919302
3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135469604
4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3477220

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid (CID 98540984) is 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid is CC1=NN(C(=O)CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)[C@@H]1/N=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is JLNYJNUKSALTHI-IUBFCHALSA-N. The full InChI is InChI=1S/C21H17N5O7/c1-11-18(24-23-15-5-3-2-4-14(15)21(32)33)19(29)26(25-11)17(28)10-16(27)22-13-8-6-12(7-9-13)20(30)31/h2-9,18H,10H2,1H3,(H,22,27)(H,30,31)(H,32,33)/b24-23+/t18-/m1/s1.
What are the key properties of 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 451.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 98540984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).