2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide

C24H18N6O4 — CID 136598391

IUPAC2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide
SMILESN#Cc1[nH]c(/N=N/c2c(O)c(C(=O)Nc3ccc(CO)cc3)cc3ccccc23)cc1C(N)=O
InChIInChI=1S/C24H18N6O4/c25-11-19-17(23(26)33)10-20(28-19)29-30-21-16-4-2-1-3-14(16)9-18(22(21)32)24(34)27-15-7-5-13(12-31)6-8-15/h1-10,28,31-32H,12H2,(H2,26,33)(H,27,34)/b30-29+
InChIKeyYCYAIFJVDOSTJE-QVIHXGFCSA-N
MW454.45 g/mol
LogP4.00
Rot. Bonds6

About 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide

2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide (PubChem CID 136598391) has the molecular formula C24H18N6O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide
PubChem CID136598391
Molecular FormulaC24H18N6O4
Molecular Weight454.45 g/mol
Exact Mass454.14
IUPAC Name2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide
SMILESN#Cc1[nH]c(/N=N/c2c(O)c(C(=O)Nc3ccc(CO)cc3)cc3ccccc23)cc1C(N)=O
InChIInChI=1S/C24H18N6O4/c25-11-19-17(23(26)33)10-20(28-19)29-30-21-16-4-2-1-3-14(16)9-18(22(21)32)24(34)27-15-7-5-13(12-31)6-8-15/h1-10,28,31-32H,12H2,(H2,26,33)(H,27,34)/b30-29+
InChIKeyYCYAIFJVDOSTJE-QVIHXGFCSA-N
XLogP4.00
TPSA176.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.00
H-Bond Donors ≤ 55
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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Related Compounds

N-(4-aminophenyl)-4-[(2,4-diacetylfuran-3-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
CID 136994644
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
1-(2-amino-2-oxoethyl)-5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]imidazole-4-carboxamide
CID 136635199
4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 136854780
3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-phenyldiazenylnaphthalene-2-carboxamide;methane
CID 162195447
4-[[4-[(4-aminophenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide
CID 136599111
4-[(4-butyl-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 135991568
bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane
CID 161221882
4-[(4-cyano-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-methylnaphthalene-2-carboxamide;4-[(4-cyano-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-(3-methylphenyl)naphthalene-2-carboxamide;4-[(4-cyano-1H-pyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide;4-[(4-cyano-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 160654883
3-hydroxy-4-[[7-[[2-hydroxy-3-[(3-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide
CID 135731626
(2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate
CID 136854762
(2,3-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,3-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate
CID 136854761

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide (CID 136598391) is 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide is N#Cc1[nH]c(/N=N/c2c(O)c(C(=O)Nc3ccc(CO)cc3)cc3ccccc23)cc1C(N)=O.
What is the InChIKey of 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is YCYAIFJVDOSTJE-QVIHXGFCSA-N. The full InChI is InChI=1S/C24H18N6O4/c25-11-19-17(23(26)33)10-20(28-19)29-30-21-16-4-2-1-3-14(16)9-18(22(21)32)24(34)27-15-7-5-13(12-31)6-8-15/h1-10,28,31-32H,12H2,(H2,26,33)(H,27,34)/b30-29+.
What are the key properties of 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide?
2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-[[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 136598391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).