ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine

C26H26N8O6 — CID 162034626

IUPACethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine
SMILESCCO.[C-]#[N+]/C(C#N)=C(/OC)c1cccc([N+](=O)[O-])c1.[C-]#[N+]c1c(-c2cccc([N+](=O)[O-])c2)nn(C(C)C)c1N
InChIInChI=1S/C13H13N5O2.C11H7N3O3.C2H6O/c1-8(2)17-13(14)12(15-3)11(16-17)9-5-4-6-10(7-9)18(19)20;1-13-10(7-12)11(17-2)8-4-3-5-9(6-8)14(15)16;1-2-3/h4-8H,14H2,1-2H3;3-6H,2H3;3H,2H2,1H3/b;11-10+;
InChIKeyYWMFKKHSDGUYJQ-FEAQHYTASA-N
MW546.54 g/mol
LogP5.52
Rot. Bonds6

About ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine

ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine (PubChem CID 162034626) has the molecular formula C26H26N8O6 and a molecular weight of 546.54 g/mol. Its IUPAC name is ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Nameethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine
PubChem CID162034626
Molecular FormulaC26H26N8O6
Molecular Weight546.54 g/mol
Exact Mass546.20
IUPAC Nameethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine
SMILESCCO.[C-]#[N+]/C(C#N)=C(/OC)c1cccc([N+](=O)[O-])c1.[C-]#[N+]c1c(-c2cccc([N+](=O)[O-])c2)nn(C(C)C)c1N
InChIInChI=1S/C13H13N5O2.C11H7N3O3.C2H6O/c1-8(2)17-13(14)12(15-3)11(16-17)9-5-4-6-10(7-9)18(19)20;1-13-10(7-12)11(17-2)8-4-3-5-9(6-8)14(15)16;1-2-3/h4-8H,14H2,1-2H3;3-6H,2H3;3H,2H2,1H3/b;11-10+;
InChIKeyYWMFKKHSDGUYJQ-FEAQHYTASA-N
XLogP5.52
TPSA192.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol
CID 158545642
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 157452566
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
CID 20848753
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80974718
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814

Frequently Asked Questions

What is the IUPAC name of ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine?
The IUPAC name of ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine (CID 162034626) is ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine?
The canonical SMILES for ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine is CCO.[C-]#[N+]/C(C#N)=C(/OC)c1cccc([N+](=O)[O-])c1.[C-]#[N+]c1c(-c2cccc([N+](=O)[O-])c2)nn(C(C)C)c1N.
What is the InChIKey of ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine?
The InChIKey is YWMFKKHSDGUYJQ-FEAQHYTASA-N. The full InChI is InChI=1S/C13H13N5O2.C11H7N3O3.C2H6O/c1-8(2)17-13(14)12(15-3)11(16-17)9-5-4-6-10(7-9)18(19)20;1-13-10(7-12)11(17-2)8-4-3-5-9(6-8)14(15)16;1-2-3/h4-8H,14H2,1-2H3;3-6H,2H3;3H,2H2,1H3/b;11-10+;.
What are the key properties of ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine?
ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine has a molecular weight of 546.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 162034626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).