(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile

C17H11N3O2 — CID 9336182

IUPAC(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)c1ccco1
InChIInChI=1S/C17H11N3O2/c18-10-14(17(21)16-7-4-8-22-16)9-13-11-19-20(12-13)15-5-2-1-3-6-15/h1-9,11-12H/b14-9+
InChIKeyATRKWXVIOJGRNT-NTEUORMPSA-N
MW289.29 g/mol
LogP3.26
Rot. Bonds4

About (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile

(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 9336182) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID9336182
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)c1ccco1
InChIInChI=1S/C17H11N3O2/c18-10-14(17(21)16-7-4-8-22-16)9-13-11-19-20(12-13)15-5-2-1-3-6-15/h1-9,11-12H/b14-9+
InChIKeyATRKWXVIOJGRNT-NTEUORMPSA-N
XLogP3.26
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9335058
(E)-2-cyano-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334050
(E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 9335956
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334323
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436
(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27395232
(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336152
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile
CID 2822241
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9030674
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9333800

Frequently Asked Questions

What is the IUPAC name of (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (CID 9336182) is (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile is N#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)c1ccco1.
What is the InChIKey of (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is ATRKWXVIOJGRNT-NTEUORMPSA-N. The full InChI is InChI=1S/C17H11N3O2/c18-10-14(17(21)16-7-4-8-22-16)9-13-11-19-20(12-13)15-5-2-1-3-6-15/h1-9,11-12H/b14-9+.
What are the key properties of (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 289.29 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 9336182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).