N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide

C21H16FN5O2 — CID 55477518

IUPACN-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C#N)=Cc2cn[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN5O2/c1-13(28)25-18-6-8-19(9-7-18)26-21(29)15(11-23)10-16-12-24-27-20(16)14-2-4-17(22)5-3-14/h2-10,12H,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyZGRALZRCXXGQAC-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.72
Rot. Bonds5

About N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide

N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 55477518) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID55477518
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC NameN-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C#N)=Cc2cn[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN5O2/c1-13(28)25-18-6-8-19(9-7-18)26-21(29)15(11-23)10-16-12-24-27-20(16)14-2-4-17(22)5-3-14/h2-10,12H,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyZGRALZRCXXGQAC-UHFFFAOYSA-N
XLogP3.72
TPSA110.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282
(E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373513
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile
CID 17373237
(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17368984
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 17265587
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 5051715
(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 28740116
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51138292
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
CID 6128854
N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51570841

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide (CID 55477518) is N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide is CC(=O)Nc1ccc(NC(=O)C(C#N)=Cc2cn[nH]c2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is ZGRALZRCXXGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c1-13(28)25-18-6-8-19(9-7-18)26-21(29)15(11-23)10-16-12-24-27-20(16)14-2-4-17(22)5-3-14/h2-10,12H,1H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide?
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 389.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 55477518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).