N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide

C52H34N16O6 — CID 123364532

IUPACN-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc3cc(-c4cc(NC(=O)c5cc6ccccc6c(/N=N/c6c(C#N)cnn6-c6cnccn6)c5O)ccc4O)ccc3c(NNc3c(C#N)cnn3-c3ncccn3)c2O)c1
InChIInChI=1S/C52H34N16O6/c1-28(69)29-7-4-8-35(19-29)61-51(74)41-21-32-18-31(10-12-38(32)45(47(41)72)64-66-49-34(24-54)26-60-68(49)52-57-14-5-15-58-52)39-22-36(11-13-42(39)70)62-50(73)40-20-30-6-2-3-9-37(30)44(46(40)71)63-65-48-33(23-53)25-59-67(48)43-27-55-16-17-56-43/h2-22,25-27,64,66,70-72H,1H3,(H,61,74)(H,62,73)/b65-63+
InChIKeyOHTCASDGRKJWII-JPJIIJHHSA-N
MW978.95 g/mol
LogP9.03
Rot. Bonds13

About N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide

N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 123364532) has the molecular formula C52H34N16O6 and a molecular weight of 978.95 g/mol. Its IUPAC name is N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide
PubChem CID123364532
Molecular FormulaC52H34N16O6
Molecular Weight978.95 g/mol
Exact Mass978.28
IUPAC NameN-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc3cc(-c4cc(NC(=O)c5cc6ccccc6c(/N=N/c6c(C#N)cnn6-c6cnccn6)c5O)ccc4O)ccc3c(NNc3c(C#N)cnn3-c3ncccn3)c2O)c1
InChIInChI=1S/C52H34N16O6/c1-28(69)29-7-4-8-35(19-29)61-51(74)41-21-32-18-31(10-12-38(32)45(47(41)72)64-66-49-34(24-54)26-60-68(49)52-57-14-5-15-58-52)39-22-36(11-13-42(39)70)62-50(73)40-20-30-6-2-3-9-37(30)44(46(40)71)63-65-48-33(23-53)25-59-67(48)43-27-55-16-17-56-43/h2-22,25-27,64,66,70-72H,1H3,(H,61,74)(H,62,73)/b65-63+
InChIKeyOHTCASDGRKJWII-JPJIIJHHSA-N
XLogP9.03
TPSA319.52 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500978.95
LogP ≤ 59.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide with MolForge

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Related Compounds

N-(2,6-difluorophenyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide
CID 136130012
4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2,6-difluorophenyl)-3-hydroxynaphthalene-2-carboxamide
CID 136133072
4-[(4-cyano-2-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 136365198
3-hydroxy-4-[(4-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 136439687
3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 162564475
1,1a(2)-[[[5-[2-[3-[[(2-Ethylphenyl)amino]carbonyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-2-pyridinyl]imino]bis(4,1-phenylene-2,1-diazenediyl)]bis[N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide]
CID 16177611
N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide
CID 58301098
4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxynaphthalene-2-carboxamide
CID 58301167
N-[3,5-bis[[2-hydroxy-3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-1-carbonyl]amino]phenyl]-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxynaphthalene-1-carboxamide
CID 58330785
N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
CID 58527874
4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxy-5-methoxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 68055817
4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)-2-methylhydrazinyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 68200477

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide (CID 123364532) is N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide is CC(=O)c1cccc(NC(=O)c2cc3cc(-c4cc(NC(=O)c5cc6ccccc6c(/N=N/c6c(C#N)cnn6-c6cnccn6)c5O)ccc4O)ccc3c(NNc3c(C#N)cnn3-c3ncccn3)c2O)c1.
What is the InChIKey of N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is OHTCASDGRKJWII-JPJIIJHHSA-N. The full InChI is InChI=1S/C52H34N16O6/c1-28(69)29-7-4-8-35(19-29)61-51(74)41-21-32-18-31(10-12-38(32)45(47(41)72)64-66-49-34(24-54)26-60-68(49)52-57-14-5-15-58-52)39-22-36(11-13-42(39)70)62-50(73)40-20-30-6-2-3-9-37(30)44(46(40)71)63-65-48-33(23-53)25-59-67(48)43-27-55-16-17-56-43/h2-22,25-27,64,66,70-72H,1H3,(H,61,74)(H,62,73)/b65-63+.
What are the key properties of N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide?
N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 978.95 g/mol, XLogP of 9.03, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-7-[5-[[4-[(4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2-hydroxyphenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 123364532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).