(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C22H20N4O3 — CID 9334358

IUPAC(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccco1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C22H20N4O3/c23-13-16(22(27)24-14-19-8-4-10-28-19)12-17-15-26(18-6-2-1-3-7-18)25-21(17)20-9-5-11-29-20/h1-3,5-7,9,11-12,15,19H,4,8,10,14H2,(H,24,27)/b16-12+/t19-/m1/s1
InChIKeyNEHIDZRCGFWFEO-APEZIOSESA-N
MW388.43 g/mol
LogP3.33
Rot. Bonds6

About (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 9334358) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID9334358
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccco1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C22H20N4O3/c23-13-16(22(27)24-14-19-8-4-10-28-19)12-17-15-26(18-6-2-1-3-7-18)25-21(17)20-9-5-11-29-20/h1-3,5-7,9,11-12,15,19H,4,8,10,14H2,(H,24,27)/b16-12+/t19-/m1/s1
InChIKeyNEHIDZRCGFWFEO-APEZIOSESA-N
XLogP3.33
TPSA93.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.33
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'}

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Related Compounds

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3479246
(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
(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
(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
(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6043631
(E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27283911
ethyl 1-[3-[4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 6193356

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 9334358) is (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccco1)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is NEHIDZRCGFWFEO-APEZIOSESA-N. The full InChI is InChI=1S/C22H20N4O3/c23-13-16(22(27)24-14-19-8-4-10-28-19)12-17-15-26(18-6-2-1-3-7-18)25-21(17)20-9-5-11-29-20/h1-3,5-7,9,11-12,15,19H,4,8,10,14H2,(H,24,27)/b16-12+/t19-/m1/s1.
What are the key properties of (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 388.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 9334358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).