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

C21H16N4O4 — CID 135487601

IUPAC3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(O)cc(C(=O)O)c2ccccc12
InChIInChI=1S/C21H16N4O4/c1-12-18(20(27)25(24-12)13-7-3-2-4-8-13)22-23-19-15-10-6-5-9-14(15)16(21(28)29)11-17(19)26/h2-11,24,26H,1H3,(H,28,29)/b23-22+
InChIKeyKAUVMRSQXIYVRJ-GHVJWSGMSA-N
MW388.38 g/mol
LogP4.45
Rot. Bonds4

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

3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid (PubChem CID 135487601) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid
PubChem CID135487601
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(O)cc(C(=O)O)c2ccccc12
InChIInChI=1S/C21H16N4O4/c1-12-18(20(27)25(24-12)13-7-3-2-4-8-13)22-23-19-15-10-6-5-9-14(15)16(21(28)29)11-17(19)26/h2-11,24,26H,1H3,(H,28,29)/b23-22+
InChIKeyKAUVMRSQXIYVRJ-GHVJWSGMSA-N
XLogP4.45
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid (CID 135487601) is 3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(O)cc(C(=O)O)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid?
The InChIKey is KAUVMRSQXIYVRJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-12-18(20(27)25(24-12)13-7-3-2-4-8-13)22-23-19-15-10-6-5-9-14(15)16(21(28)29)11-17(19)26/h2-11,24,26H,1H3,(H,28,29)/b23-22+.
What are the key properties of 3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid?
3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid has a molecular weight of 388.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 135487601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).