3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

C26H22N4O3 — CID 3479246

IUPAC3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)NCC1CCCO1
InChIInChI=1S/C26H22N4O3/c27-15-19(26(31)28-16-22-10-6-12-32-22)13-20-17-30(21-8-2-1-3-9-21)29-25(20)24-14-18-7-4-5-11-23(18)33-24/h1-5,7-9,11,13-14,17,22H,6,10,12,16H2,(H,28,31)
InChIKeyGKAVNFKAQHRTST-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.49
Rot. Bonds6

About 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 3479246) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID3479246
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)NCC1CCCO1
InChIInChI=1S/C26H22N4O3/c27-15-19(26(31)28-16-22-10-6-12-32-22)13-20-17-30(21-8-2-1-3-9-21)29-25(20)24-14-18-7-4-5-11-23(18)33-24/h1-5,7-9,11,13-14,17,22H,6,10,12,16H2,(H,28,31)
InChIKeyGKAVNFKAQHRTST-UHFFFAOYSA-N
XLogP4.49
TPSA93.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 9334358
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27527072
(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 27300632
(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6521659
(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1280434
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 5125291
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 98169051
(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6043631
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3413145
(E)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6069863
(Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6192545
(E)-2-cyano-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40872890

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 3479246) is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)NCC1CCCO1.
What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is GKAVNFKAQHRTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-15-19(26(31)28-16-22-10-6-12-32-22)13-20-17-30(21-8-2-1-3-9-21)29-25(20)24-14-18-7-4-5-11-23(18)33-24/h1-5,7-9,11,13-14,17,22H,6,10,12,16H2,(H,28,31).
What are the key properties of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 438.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 3479246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).