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

C19H14FN5O — CID 17373513

IUPAC(E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(F)cc1)C(=O)NCc1ccncc1
InChIInChI=1S/C19H14FN5O/c20-17-3-1-14(2-4-17)18-16(12-24-25-18)9-15(10-21)19(26)23-11-13-5-7-22-8-6-13/h1-9,12H,11H2,(H,23,26)(H,24,25)/b15-9+
InChIKeyYICHTSTVXCZDNH-OQLLNIDSSA-N
MW347.35 g/mol
LogP2.83
Rot. Bonds5

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

(E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 17373513) has the molecular formula C19H14FN5O and a molecular weight of 347.35 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID17373513
Molecular FormulaC19H14FN5O
Molecular Weight347.35 g/mol
Exact Mass347.12
IUPAC Name(E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(F)cc1)C(=O)NCc1ccncc1
InChIInChI=1S/C19H14FN5O/c20-17-3-1-14(2-4-17)18-16(12-24-25-18)9-15(10-21)19(26)23-11-13-5-7-22-8-6-13/h1-9,12H,11H2,(H,23,26)(H,24,25)/b15-9+
InChIKeyYICHTSTVXCZDNH-OQLLNIDSSA-N
XLogP2.83
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
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)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373579
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277532
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
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-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979583
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282
(Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40609317
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 47079815
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979612
(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979619
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
CID 6128854

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 17373513) is (E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is N#C/C(=C\c1cn[nH]c1-c1ccc(F)cc1)C(=O)NCc1ccncc1.
What is the InChIKey of (E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is YICHTSTVXCZDNH-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H14FN5O/c20-17-3-1-14(2-4-17)18-16(12-24-25-18)9-15(10-21)19(26)23-11-13-5-7-22-8-6-13/h1-9,12H,11H2,(H,23,26)(H,24,25)/b15-9+.
What are the key properties of (E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 347.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 17373513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).