(1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate

C28H21N3O2 — CID 16608225

IUPAC(1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H21N3O2/c32-26(17-16-23-12-7-11-21-13-8-18-29-27(21)23)33-20-24-19-31(25-14-5-2-6-15-25)30-28(24)22-9-3-1-4-10-22/h1-19H,20H2/b17-16+
InChIKeyZQCUPJBONFOBKF-WUKNDPDISA-N
MW431.50 g/mol
LogP5.84
Rot. Bonds6

About (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate

(1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608225) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608225
Molecular FormulaC28H21N3O2
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H21N3O2/c32-26(17-16-23-12-7-11-21-13-8-18-29-27(21)23)33-20-24-19-31(25-14-5-2-6-15-25)30-28(24)22-9-3-1-4-10-22/h1-19H,20H2/b17-16+
InChIKeyZQCUPJBONFOBKF-WUKNDPDISA-N
XLogP5.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7700088
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607939
(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
CID 7697736
cyanomethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607642
(2-chloro-7,8-dimethylquinolin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608148
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 55506352
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 2398087
(1,3-diphenylpyrazol-4-yl)methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 55414239
[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607788
(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 18286779

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate (CID 16608225) is (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is ZQCUPJBONFOBKF-WUKNDPDISA-N. The full InChI is InChI=1S/C28H21N3O2/c32-26(17-16-23-12-7-11-21-13-8-18-29-27(21)23)33-20-24-19-31(25-14-5-2-6-15-25)30-28(24)22-9-3-1-4-10-22/h1-19H,20H2/b17-16+.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
(1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 431.50 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).