5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride

C22H21ClF2N8O — CID 158276215

IUPAC5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride
SMILESCCOC=C(C#N)C#N.Cl.N#Cc1cnn(-c2ccc(F)cc2)c1N.NNc1ccc(F)cc1
InChIInChI=1S/C10H7FN4.C6H7FN2.C6H6N2O.ClH/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15;7-5-1-3-6(9-8)4-2-5;1-2-9-5-6(3-7)4-8;/h1-4,6H,13H2;1-4,9H,8H2;5H,2H2,1H3;1H
InChIKeyHEAWLYTWHVBZNY-UHFFFAOYSA-N
MW486.91 g/mol
LogP3.95
Rot. Bonds4

About 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride

5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride (PubChem CID 158276215) has the molecular formula C22H21ClF2N8O and a molecular weight of 486.91 g/mol. Its IUPAC name is 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride.

Molecular Properties

Compound Name5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride
PubChem CID158276215
Molecular FormulaC22H21ClF2N8O
Molecular Weight486.91 g/mol
Exact Mass486.15
IUPAC Name5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride
SMILESCCOC=C(C#N)C#N.Cl.N#Cc1cnn(-c2ccc(F)cc2)c1N.NNc1ccc(F)cc1
InChIInChI=1S/C10H7FN4.C6H7FN2.C6H6N2O.ClH/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15;7-5-1-3-6(9-8)4-2-5;1-2-9-5-6(3-7)4-8;/h1-4,6H,13H2;1-4,9H,8H2;5H,2H2,1H3;1H
InChIKeyHEAWLYTWHVBZNY-UHFFFAOYSA-N
XLogP3.95
TPSA162.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 53.95
H-Bond Donors ≤ 53
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'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
CID 688685
5-Amino-1-(3-fluorophenyl)-1H-pyrazole-4-carbonitrile
CID 15698847
5-amino-1-(2,4-difluorophenyl)-1H-pyrazole-4-carbonitrile
CID 20251486
ethyl (1E)-N-[4-cyano-1-(3-fluorophenyl)pyrazol-5-yl]methanimidate
CID 164885625
5-amino-1-(2-fluorophenyl)-1H-pyrazole-4-carbonitrile
CID 15698846
5-Amino-1-(2,3-difluorophenyl)-1H-pyrazole-4-carbonitrile
CID 58110923
ethyl [4-cyano-1-(4-fluorophenyl)-1H-pyrazol-5-yl]imidoformate
CID 4737121
ethyl (1E)-N-[4-cyano-2-(4-fluorophenyl)pyrazol-3-yl]methanimidate
CID 6199570
5-Amino-1-(2,5-difluorophenyl)pyrazole-4-carbonitrile
CID 46197348
5-amino-1-(3,5-difluorophenyl)-1H-pyrazole-4-carbonitrile
CID 51044066
5-Amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
CID 79194059
5-Amino-1-(3,4-difluorophenyl)-1H-pyrazole-4-carbonitrile
CID 97036062

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride?
The IUPAC name of 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride (CID 158276215) is 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride.
What is the SMILES notation for 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride?
The canonical SMILES for 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride is CCOC=C(C#N)C#N.Cl.N#Cc1cnn(-c2ccc(F)cc2)c1N.NNc1ccc(F)cc1.
What is the InChIKey of 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride?
The InChIKey is HEAWLYTWHVBZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4.C6H7FN2.C6H6N2O.ClH/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15;7-5-1-3-6(9-8)4-2-5;1-2-9-5-6(3-7)4-8;/h1-4,6H,13H2;1-4,9H,8H2;5H,2H2,1H3;1H.
What are the key properties of 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride?
5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride has a molecular weight of 486.91 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;2-(ethoxymethylidene)propanedinitrile;(4-fluorophenyl)hydrazine;hydrochloride is sourced from PubChem (CID 158276215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).