4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

C23H20F2N4O4 — CID 135796799

IUPAC4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-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(C2=Cc3c(F)ccc(F)c3C2)c1O
InChIInChI=1S/C23H20F2N4O4/c1-12-21(23(33)29(28-12)9-3-6-20(30)31)27-26-19-5-2-4-14(22(19)32)13-10-15-16(11-13)18(25)8-7-17(15)24/h2,4-5,7-8,10,28,32H,3,6,9,11H2,1H3,(H,30,31)/b27-26+
InChIKeyKBYXXHBXIZDESR-CYYJNZCTSA-N
MW454.43 g/mol
LogP4.85
Rot. Bonds7

About 4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (PubChem CID 135796799) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is 4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
PubChem CID135796799
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-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(C2=Cc3c(F)ccc(F)c3C2)c1O
InChIInChI=1S/C23H20F2N4O4/c1-12-21(23(33)29(28-12)9-3-6-20(30)31)27-26-19-5-2-4-14(22(19)32)13-10-15-16(11-13)18(25)8-7-17(15)24/h2,4-5,7-8,10,28,32H,3,6,9,11H2,1H3,(H,30,31)/b27-26+
InChIKeyKBYXXHBXIZDESR-CYYJNZCTSA-N
XLogP4.85
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.85
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-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (CID 135796799) is 4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-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(C2=Cc3c(F)ccc(F)c3C2)c1O.
What is the InChIKey of 4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The InChIKey is KBYXXHBXIZDESR-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H20F2N4O4/c1-12-21(23(33)29(28-12)9-3-6-20(30)31)27-26-19-5-2-4-14(22(19)32)13-10-15-16(11-13)18(25)8-7-17(15)24/h2,4-5,7-8,10,28,32H,3,6,9,11H2,1H3,(H,30,31)/b27-26+.
What are the key properties of 4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid has a molecular weight of 454.43 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4,7-difluoro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is sourced from PubChem (CID 135796799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).