(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C25H23FN4O3 — CID 1280434

IUPAC(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)cc1F
InChIInChI=1S/C25H23FN4O3/c1-32-23-10-9-17(13-22(23)26)24-19(16-30(29-24)20-6-3-2-4-7-20)12-18(14-27)25(31)28-15-21-8-5-11-33-21/h2-4,6-7,9-10,12-13,16,21H,5,8,11,15H2,1H3,(H,28,31)/b18-12-/t21-/m0/s1
InChIKeyXBWFSYPYAFZTQD-CNEDASOKSA-N
MW446.48 g/mol
LogP3.89
Rot. Bonds7

About (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 1280434) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID1280434
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)cc1F
InChIInChI=1S/C25H23FN4O3/c1-32-23-10-9-17(13-22(23)26)24-19(16-30(29-24)20-6-3-2-4-7-20)12-18(14-27)25(31)28-15-21-8-5-11-33-21/h2-4,6-7,9-10,12-13,16,21H,5,8,11,15H2,1H3,(H,28,31)/b18-12-/t21-/m0/s1
InChIKeyXBWFSYPYAFZTQD-CNEDASOKSA-N
XLogP3.89
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.89
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

(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-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27283911
(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 27300632
(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
(E)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6069863
(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 9334358
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3479246
(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-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
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 (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 1280434) is (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)cc1F.
What is the InChIKey of (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is XBWFSYPYAFZTQD-CNEDASOKSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-32-23-10-9-17(13-22(23)26)24-19(16-30(29-24)20-6-3-2-4-7-20)12-18(14-27)25(31)28-15-21-8-5-11-33-21/h2-4,6-7,9-10,12-13,16,21H,5,8,11,15H2,1H3,(H,28,31)/b18-12-/t21-/m0/s1.
What are the key properties of (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 446.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 1280434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).