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

C26H26N4O3 — CID 27300632

IUPAC(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c(C)c1
InChIInChI=1S/C26H26N4O3/c1-18-13-22(32-2)10-11-24(18)25-20(17-30(29-25)21-7-4-3-5-8-21)14-19(15-27)26(31)28-16-23-9-6-12-33-23/h3-5,7-8,10-11,13-14,17,23H,6,9,12,16H2,1-2H3,(H,28,31)/b19-14+/t23-/m1/s1
InChIKeyZPPZPCMTJJMSJF-CMYVBNMBSA-N
MW442.52 g/mol
LogP4.06
Rot. Bonds7

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

(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 27300632) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID27300632
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c(C)c1
InChIInChI=1S/C26H26N4O3/c1-18-13-22(32-2)10-11-24(18)25-20(17-30(29-25)21-7-4-3-5-8-21)14-19(15-27)26(31)28-16-23-9-6-12-33-23/h3-5,7-8,10-11,13-14,17,23H,6,9,12,16H2,1-2H3,(H,28,31)/b19-14+/t23-/m1/s1
InChIKeyZPPZPCMTJJMSJF-CMYVBNMBSA-N
XLogP4.06
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.06
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

(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6521659
(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6043631
(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1280434
(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-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40872890
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-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27283911
(Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6192545
(E)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6069863
(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)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 6073696

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 27300632) is (E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is ZPPZPCMTJJMSJF-CMYVBNMBSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-18-13-22(32-2)10-11-24(18)25-20(17-30(29-25)21-7-4-3-5-8-21)14-19(15-27)26(31)28-16-23-9-6-12-33-23/h3-5,7-8,10-11,13-14,17,23H,6,9,12,16H2,1-2H3,(H,28,31)/b19-14+/t23-/m1/s1.
What are the key properties of (E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 442.52 g/mol, XLogP of 4.06, 7 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-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 27300632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).