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

C20H15FN4O — CID 6132282

IUPAC(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C20H15FN4O/c1-13-6-8-14(9-7-13)19-16(12-23-25-19)10-15(11-22)20(26)24-18-5-3-2-4-17(18)21/h2-10,12H,1H3,(H,23,25)(H,24,26)/b15-10+
InChIKeyQQHVISLAFNNIPT-XNTDXEJSSA-N
MW346.37 g/mol
LogP4.07
Rot. Bonds4

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

(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 6132282) has the molecular formula C20H15FN4O and a molecular weight of 346.37 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID6132282
Molecular FormulaC20H15FN4O
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C20H15FN4O/c1-13-6-8-14(9-7-13)19-16(12-23-25-19)10-15(11-22)20(26)24-18-5-3-2-4-17(18)21/h2-10,12H,1H3,(H,23,25)(H,24,26)/b15-10+
InChIKeyQQHVISLAFNNIPT-XNTDXEJSSA-N
XLogP4.07
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 17380878
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51570841
(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559357
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
CID 6128854
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40559339
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645
3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 4284285
(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17368984
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368997

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide (CID 6132282) is (E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide is Cc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of (E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is QQHVISLAFNNIPT-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H15FN4O/c1-13-6-8-14(9-7-13)19-16(12-23-25-19)10-15(11-22)20(26)24-18-5-3-2-4-17(18)21/h2-10,12H,1H3,(H,23,25)(H,24,26)/b15-10+.
What are the key properties of (E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 346.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 6132282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).