4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

C25H26N4O4 — CID 136596100

IUPAC4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/N=N/c1cccc(/C=C2\CCCc3ccccc32)c1O
InChIInChI=1S/C25H26N4O4/c1-16-23(25(33)29(28-16)14-6-13-22(30)31)27-26-21-12-5-10-19(24(21)32)15-18-9-4-8-17-7-2-3-11-20(17)18/h2-3,5,7,10-12,15,28,32H,4,6,8-9,13-14H2,1H3,(H,30,31)/b18-15+,27-26+
InChIKeyQGUGPFCQYGKORX-HFCRWDTPSA-N
MW446.51 g/mol
LogP5.35
Rot. Bonds7

About 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (PubChem CID 136596100) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
PubChem CID136596100
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/N=N/c1cccc(/C=C2\CCCc3ccccc32)c1O
InChIInChI=1S/C25H26N4O4/c1-16-23(25(33)29(28-16)14-6-13-22(30)31)27-26-21-12-5-10-19(24(21)32)15-18-9-4-8-17-7-2-3-11-20(17)18/h2-3,5,7,10-12,15,28,32H,4,6,8-9,13-14H2,1H3,(H,30,31)/b18-15+,27-26+
InChIKeyQGUGPFCQYGKORX-HFCRWDTPSA-N
XLogP5.35
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.35
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (CID 136596100) is 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is Cc1[nH]n(CCCC(=O)O)c(=O)c1/N=N/c1cccc(/C=C2\CCCc3ccccc32)c1O.
What is the InChIKey of 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The InChIKey is QGUGPFCQYGKORX-HFCRWDTPSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16-23(25(33)29(28-16)14-6-13-22(30)31)27-26-21-12-5-10-19(24(21)32)15-18-9-4-8-17-7-2-3-11-20(17)18/h2-3,5,7,10-12,15,28,32H,4,6,8-9,13-14H2,1H3,(H,30,31)/b18-15+,27-26+.
What are the key properties of 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid has a molecular weight of 446.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is sourced from PubChem (CID 136596100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).