(E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid

C27H28N4O4 — CID 90876131

IUPAC(E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid
SMILESC#C/C(=C\C(=CC)C(=O)O)c1cccc(NNc2c(C)n(C)n(-c3ccc(C)c(C)c3)c2=O)c1O
InChIInChI=1S/C27H28N4O4/c1-7-19(15-20(8-2)27(34)35)22-10-9-11-23(25(22)32)28-29-24-18(5)30(6)31(26(24)33)21-13-12-16(3)17(4)14-21/h1,8-15,28-29,32H,2-6H3,(H,34,35)/b19-15+,20-8?
InChIKeyKDUXTAJRZOCSFY-FAIBQONRSA-N
MW472.55 g/mol
LogP4.29
Rot. Bonds7

About (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid

(E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid (PubChem CID 90876131) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid
PubChem CID90876131
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name(E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid
SMILESC#C/C(=C\C(=CC)C(=O)O)c1cccc(NNc2c(C)n(C)n(-c3ccc(C)c(C)c3)c2=O)c1O
InChIInChI=1S/C27H28N4O4/c1-7-19(15-20(8-2)27(34)35)22-10-9-11-23(25(22)32)28-29-24-18(5)30(6)31(26(24)33)21-13-12-16(3)17(4)14-21/h1,8-15,28-29,32H,2-6H3,(H,34,35)/b19-15+,20-8?
InChIKeyKDUXTAJRZOCSFY-FAIBQONRSA-N
XLogP4.29
TPSA108.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid with MolForge

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Related Compounds

Eltrombopag
CID 135449332
tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate
CID 135848681
Eltrombopag olamine
CID 135449331
Eltrombopag ethanolamine
CID 136036248
Eltrombopag Methyl Ester
CID 136113727
Descarboxylic Acid Eltrombopag
CID 136401415
sodium 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoate
CID 136036247
3-(3-((2-(3,4-dimethylphenyl)-5-(113C)methyl-3-oxo-(3,4,5-13C3)1H-pyrazol-4-yl)diazenyl)-2-hydroxyphenyl)benzoic acid
CID 136205847
2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
CID 135489398
2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
CID 135489568
3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
CID 135823060
3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135922983

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid?
The IUPAC name of (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid (CID 90876131) is (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid.
What is the SMILES notation for (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid?
The canonical SMILES for (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid is C#C/C(=C\C(=CC)C(=O)O)c1cccc(NNc2c(C)n(C)n(-c3ccc(C)c(C)c3)c2=O)c1O.
What is the InChIKey of (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid?
The InChIKey is KDUXTAJRZOCSFY-FAIBQONRSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-7-19(15-20(8-2)27(34)35)22-10-9-11-23(25(22)32)28-29-24-18(5)30(6)31(26(24)33)21-13-12-16(3)17(4)14-21/h1,8-15,28-29,32H,2-6H3,(H,34,35)/b19-15+,20-8?.
What are the key properties of (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid?
(E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid has a molecular weight of 472.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-[1-(3,4-dimethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]hydrazinyl]-2-hydroxyphenyl]-2-ethylidenehex-3-en-5-ynoic acid is sourced from PubChem (CID 90876131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).