[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C25H27N3O5 — CID 55389944

IUPAC[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OC(C)C(=O)N(C)C)cc1OC
InChIInChI=1S/C25H27N3O5/c1-17(25(30)27(2)3)33-23(29)14-12-19-16-28(20-9-7-6-8-10-20)26-24(19)18-11-13-21(31-4)22(15-18)32-5/h6-17H,1-5H3/b14-12+
InChIKeyBSXILWAQRMULLL-WYMLVPIESA-N
MW449.51 g/mol
LogP3.59
Rot. Bonds8

About [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 55389944) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID55389944
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OC(C)C(=O)N(C)C)cc1OC
InChIInChI=1S/C25H27N3O5/c1-17(25(30)27(2)3)33-23(29)14-12-19-16-28(20-9-7-6-8-10-20)26-24(19)18-11-13-21(31-4)22(15-18)32-5/h6-17H,1-5H3/b14-12+
InChIKeyBSXILWAQRMULLL-WYMLVPIESA-N
XLogP3.59
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389924
(E)-N-(1-cyclopropylethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 42942211
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41475168
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
(E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2338764
(2-oxooxolan-3-yl) 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4826306
[(3S)-2-oxooxolan-3-yl] (Z)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92933856
(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
(4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2175791
3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783158
[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 55389944) is [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OC(C)C(=O)N(C)C)cc1OC.
What is the InChIKey of [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is BSXILWAQRMULLL-WYMLVPIESA-N. The full InChI is InChI=1S/C25H27N3O5/c1-17(25(30)27(2)3)33-23(29)14-12-19-16-28(20-9-7-6-8-10-20)26-24(19)18-11-13-21(31-4)22(15-18)32-5/h6-17H,1-5H3/b14-12+.
What are the key properties of [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 449.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55389944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).