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

C44H28N16O4 — CID 136994641

IUPACN-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide
SMILESN#Cc1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4c(NNc4c(C#N)cnn4-c4ncccn4)c3O)cc2)cc2ccccc12
InChIInChI=1S/C44H28N16O4/c45-21-27-23-51-59(43-47-15-5-16-48-43)39(27)57-55-35-31-9-3-1-7-25(31)19-33(37(35)61)41(63)53-29-11-13-30(14-12-29)54-42(64)34-20-26-8-2-4-10-32(26)36(38(34)62)56-58-40-28(22-46)24-52-60(40)44-49-17-6-18-50-44/h1-20,23-24,55,57,61-62H,(H,53,63)(H,54,64)/b58-56+
InChIKeyJAKREMZIWQXVKT-LCSYDZLFSA-N
MW844.82 g/mol
LogP7.46
Rot. Bonds11

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

N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 136994641) has the molecular formula C44H28N16O4 and a molecular weight of 844.82 g/mol. Its IUPAC name is N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide
PubChem CID136994641
Molecular FormulaC44H28N16O4
Molecular Weight844.82 g/mol
Exact Mass844.25
IUPAC NameN-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide
SMILESN#Cc1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4c(NNc4c(C#N)cnn4-c4ncccn4)c3O)cc2)cc2ccccc12
InChIInChI=1S/C44H28N16O4/c45-21-27-23-51-59(43-47-15-5-16-48-43)39(27)57-55-35-31-9-3-1-7-25(31)19-33(37(35)61)41(63)53-29-11-13-30(14-12-29)54-42(64)34-20-26-8-2-4-10-32(26)36(38(34)62)56-58-40-28(22-46)24-52-60(40)44-49-17-6-18-50-44/h1-20,23-24,55,57,61-62H,(H,53,63)(H,54,64)/b58-56+
InChIKeyJAKREMZIWQXVKT-LCSYDZLFSA-N
XLogP7.46
TPSA282.22 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500844.82
LogP ≤ 57.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide
CID 163907161
3-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-2-hydroxy-N-pyrimidin-2-ylnaphthalene-1-carboxamide
CID 143952339
4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-2-N-phenyl-7-N-propylnaphthalene-2,7-dicarboxamide
CID 163859214
4-amino-3-hydroxy-N-(4-methylphenyl)naphthalene-2-carboxamide;5-amino-1-pyridin-2-ylpyrazole-4-carbonitrile;ethane
CID 143927342
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;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(5-hydroxypentoxy)phenyl]-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-propylnaphthalene-2-carboxamide
CID 158712613
1-(2-amino-2-oxoethyl)-5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]imidazole-4-carboxamide
CID 136635199
methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 136635211
methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
CID 136642037
N-hepta-2,4-dien-2-yl-3-hydroxy-4-[(1-pyrimidin-2-yl-4-sulfamoylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide
CID 137128800
bis(3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-methylnaphthalene-2-carboxamide);3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(5-methyl-1H-pyrazol-3-yl)naphthalene-2-carboxamide;3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-pyridin-4-ylnaphthalene-2-carboxamide;3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(1H-1,2,4-triazol-5-yl)naphthalene-2-carboxamide
CID 161054189
2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide
CID 136598391
N-[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-pyrimidin-2-yloxyphenyl]acetamide
CID 58120875

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide (CID 136994641) is N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide is N#Cc1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4c(NNc4c(C#N)cnn4-c4ncccn4)c3O)cc2)cc2ccccc12.
What is the InChIKey of N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is JAKREMZIWQXVKT-LCSYDZLFSA-N. The full InChI is InChI=1S/C44H28N16O4/c45-21-27-23-51-59(43-47-15-5-16-48-43)39(27)57-55-35-31-9-3-1-7-25(31)19-33(37(35)61)41(63)53-29-11-13-30(14-12-29)54-42(64)34-20-26-8-2-4-10-32(26)36(38(34)62)56-58-40-28(22-46)24-52-60(40)44-49-17-6-18-50-44/h1-20,23-24,55,57,61-62H,(H,53,63)(H,54,64)/b58-56+.
What are the key properties of N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide?
N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 844.82 g/mol, XLogP of 7.46, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 136994641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).