2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one

C21H18N4O2 — CID 135436621

IUPAC2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one
SMILESCc1ccc(-n2[nH]c(=O)cc2C)c(/N=N/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C21H18N4O2/c1-13-7-9-18(25-14(2)12-20(27)24-25)17(11-13)22-23-21-16-6-4-3-5-15(16)8-10-19(21)26/h3-12,26H,1-2H3,(H,24,27)/b23-22+
InChIKeyFKSRJYYDFPRZRU-GHVJWSGMSA-N
MW358.40 g/mol
LogP5.06
Rot. Bonds3

About 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one

2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one (PubChem CID 135436621) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one
PubChem CID135436621
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one
SMILESCc1ccc(-n2[nH]c(=O)cc2C)c(/N=N/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C21H18N4O2/c1-13-7-9-18(25-14(2)12-20(27)24-25)17(11-13)22-23-21-16-6-4-3-5-15(16)8-10-19(21)26/h3-12,26H,1-2H3,(H,24,27)/b23-22+
InChIKeyFKSRJYYDFPRZRU-GHVJWSGMSA-N
XLogP5.06
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one (CID 135436621) is 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one is Cc1ccc(-n2[nH]c(=O)cc2C)c(/N=N/c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one?
The InChIKey is FKSRJYYDFPRZRU-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-13-7-9-18(25-14(2)12-20(27)24-25)17(11-13)22-23-21-16-6-4-3-5-15(16)8-10-19(21)26/h3-12,26H,1-2H3,(H,24,27)/b23-22+.
What are the key properties of 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one?
2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one has a molecular weight of 358.40 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylphenyl]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 135436621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).