sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine

C23H33N6NaO3 — CID 161120434

IUPACsodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine
SMILESCCO.CCO/C=C/C#N.CC[O-].Cc1cccnc1.Nc1ccn(-c2cccnc2)n1.[Na+]
InChIInChI=1S/C8H8N4.C6H7N.C5H7NO.C2H6O.C2H5O.Na/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;1-6-3-2-4-7-5-6;1-2-7-5-3-4-6;2*1-2-3;/h1-6H,(H2,9,11);2-5H,1H3;3,5H,2H2,1H3;3H,2H2,1H3;2H2,1H3;/q;;;;-1;+1/b;;5-3+;;;
InChIKeyUKWMFRLLNBPZLJ-MBYCXNACSA-N
MW464.55 g/mol
LogP-0.33
Rot. Bonds3

About sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine

sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine (PubChem CID 161120434) has the molecular formula C23H33N6NaO3 and a molecular weight of 464.55 g/mol. Its IUPAC name is sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine.

Molecular Properties

Compound Namesodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine
PubChem CID161120434
Molecular FormulaC23H33N6NaO3
Molecular Weight464.55 g/mol
Exact Mass464.25
IUPAC Namesodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine
SMILESCCO.CCO/C=C/C#N.CC[O-].Cc1cccnc1.Nc1ccn(-c2cccnc2)n1.[Na+]
InChIInChI=1S/C8H8N4.C6H7N.C5H7NO.C2H6O.C2H5O.Na/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;1-6-3-2-4-7-5-6;1-2-7-5-3-4-6;2*1-2-3;/h1-6H,(H2,9,11);2-5H,1H3;3,5H,2H2,1H3;3H,2H2,1H3;2H2,1H3;/q;;;;-1;+1/b;;5-3+;;;
InChIKeyUKWMFRLLNBPZLJ-MBYCXNACSA-N
XLogP-0.33
TPSA145.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[(4-Cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
CID 58106125
5-[[6-[Bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
CID 58106135
5-[[2,4-Bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
CID 58106198
5-[[2,6-Bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile
CID 58106220
2-[5-Amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol
CID 58810837
2-[5-Amino-4-(pyridin-3-ylmethylideneamino)pyrazol-1-yl]ethanol
CID 69521656
2-[3-[[5-Amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol
CID 136981781
2-[3-[5-Amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol
CID 137138731
sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;methane;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine
CID 158342311
sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine
CID 158731420
sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine
CID 159115982
Sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine
CID 159933425

Frequently Asked Questions

What is the IUPAC name of sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine?
The IUPAC name of sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine (CID 161120434) is sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine.
What is the SMILES notation for sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine?
The canonical SMILES for sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine is CCO.CCO/C=C/C#N.CC[O-].Cc1cccnc1.Nc1ccn(-c2cccnc2)n1.[Na+].
What is the InChIKey of sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine?
The InChIKey is UKWMFRLLNBPZLJ-MBYCXNACSA-N. The full InChI is InChI=1S/C8H8N4.C6H7N.C5H7NO.C2H6O.C2H5O.Na/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;1-6-3-2-4-7-5-6;1-2-7-5-3-4-6;2*1-2-3;/h1-6H,(H2,9,11);2-5H,1H3;3,5H,2H2,1H3;3H,2H2,1H3;2H2,1H3;/q;;;;-1;+1/b;;5-3+;;;.
What are the key properties of sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine?
sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine has a molecular weight of 464.55 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine is sourced from PubChem (CID 161120434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).