2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid

C23H20N4O5 — CID 136510634

IUPAC2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid
SMILESCc1[nH]n(-c2ccc3c(c2)CC3)c(=O)c1/N=N/c1cccc(C2CC=C(C(=O)O)O2)c1O
InChIInChI=1S/C23H20N4O5/c1-12-20(22(29)27(26-12)15-8-7-13-5-6-14(13)11-15)25-24-17-4-2-3-16(21(17)28)18-9-10-19(32-18)23(30)31/h2-4,7-8,10-11,18,26,28H,5-6,9H2,1H3,(H,30,31)/b25-24+
InChIKeyJNINAKIOGSIDDO-OCOZRVBESA-N
MW432.44 g/mol
LogP4.12
Rot. Bonds5

About 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid

2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid (PubChem CID 136510634) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid
PubChem CID136510634
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid
SMILESCc1[nH]n(-c2ccc3c(c2)CC3)c(=O)c1/N=N/c1cccc(C2CC=C(C(=O)O)O2)c1O
InChIInChI=1S/C23H20N4O5/c1-12-20(22(29)27(26-12)15-8-7-13-5-6-14(13)11-15)25-24-17-4-2-3-16(21(17)28)18-9-10-19(32-18)23(30)31/h2-4,7-8,10-11,18,26,28H,5-6,9H2,1H3,(H,30,31)/b25-24+
InChIKeyJNINAKIOGSIDDO-OCOZRVBESA-N
XLogP4.12
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid (CID 136510634) is 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid is Cc1[nH]n(-c2ccc3c(c2)CC3)c(=O)c1/N=N/c1cccc(C2CC=C(C(=O)O)O2)c1O.
What is the InChIKey of 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
The InChIKey is JNINAKIOGSIDDO-OCOZRVBESA-N. The full InChI is InChI=1S/C23H20N4O5/c1-12-20(22(29)27(26-12)15-8-7-13-5-6-14(13)11-15)25-24-17-4-2-3-16(21(17)28)18-9-10-19(32-18)23(30)31/h2-4,7-8,10-11,18,26,28H,5-6,9H2,1H3,(H,30,31)/b25-24+.
What are the key properties of 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid is sourced from PubChem (CID 136510634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).