ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride

C22H30ClFN6O2 — CID 162067432

IUPACethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride
SMILESCCO.CCO/C=C/C#N.Cl.NNc1ccccc1F.Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C9H9N3.C6H7FN2.C5H7NO.C2H6O.ClH/c10-9-6-7-12(11-9)8-4-2-1-3-5-8;7-5-3-1-2-4-6(5)9-8;1-2-7-5-3-4-6;1-2-3;/h1-7H,(H2,10,11);1-4,9H,8H2;3,5H,2H2,1H3;3H,2H2,1H3;1H/b;;5-3+;;
InChIKeyIZZBLSUNSYSVCO-DDBCBOQRSA-N
MW464.97 g/mol
LogP4.05
Rot. Bonds4

About ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride

ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride (PubChem CID 162067432) has the molecular formula C22H30ClFN6O2 and a molecular weight of 464.97 g/mol. Its IUPAC name is ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride.

Molecular Properties

Compound Nameethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride
PubChem CID162067432
Molecular FormulaC22H30ClFN6O2
Molecular Weight464.97 g/mol
Exact Mass464.21
IUPAC Nameethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride
SMILESCCO.CCO/C=C/C#N.Cl.NNc1ccccc1F.Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C9H9N3.C6H7FN2.C5H7NO.C2H6O.ClH/c10-9-6-7-12(11-9)8-4-2-1-3-5-8;7-5-3-1-2-4-6(5)9-8;1-2-7-5-3-4-6;1-2-3;/h1-7H,(H2,10,11);1-4,9H,8H2;3,5H,2H2,1H3;3H,2H2,1H3;1H/b;;5-3+;;
InChIKeyIZZBLSUNSYSVCO-DDBCBOQRSA-N
XLogP4.05
TPSA135.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium;(E)-1-isocyano-2-methoxyethene;2-methylpropan-2-olate;phenylhydrazine;1-phenylpyrazol-3-amine;phosphane
CID 157064169
ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-(2-fluorophenyl)pyrazol-3-amine;hydrochloride
CID 157082508
5-Amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride
CID 158276215
sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;methane;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine
CID 158342311
sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine
CID 159115982
sodium;(2,5-difluorophenyl)methanamine;1-(2,5-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
CID 160832224
5-Amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine
CID 160946053
sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride
CID 160990193
methane;(E)-3-methoxyprop-2-enenitrile;phenylhydrazine;1-pyridin-2-ylpyrazol-3-amine
CID 161561224
methane;(E)-3-methoxyprop-2-enenitrile;phenylhydrazine;1-phenylpyrazol-3-amine
CID 161971906
sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
CID 162054931
sodium;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)methanamine;1-(2-fluorophenyl)pyrazol-3-amine;hydride
CID 162108173

Frequently Asked Questions

What is the IUPAC name of ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride?
The IUPAC name of ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride (CID 162067432) is ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride.
What is the SMILES notation for ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride?
The canonical SMILES for ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride is CCO.CCO/C=C/C#N.Cl.NNc1ccccc1F.Nc1ccn(-c2ccccc2)n1.
What is the InChIKey of ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride?
The InChIKey is IZZBLSUNSYSVCO-DDBCBOQRSA-N. The full InChI is InChI=1S/C9H9N3.C6H7FN2.C5H7NO.C2H6O.ClH/c10-9-6-7-12(11-9)8-4-2-1-3-5-8;7-5-3-1-2-4-6(5)9-8;1-2-7-5-3-4-6;1-2-3;/h1-7H,(H2,10,11);1-4,9H,8H2;3,5H,2H2,1H3;3H,2H2,1H3;1H/b;;5-3+;;.
What are the key properties of ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride?
ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride has a molecular weight of 464.97 g/mol, XLogP of 4.05, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(E)-3-ethoxyprop-2-enenitrile;(2-fluorophenyl)hydrazine;1-phenylpyrazol-3-amine;hydrochloride is sourced from PubChem (CID 162067432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).