[2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C23H21N3O5 — CID 2113144

IUPAC[2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21N3O5/c1-24-21(27)15-31-22(28)10-8-17-14-26(18-5-3-2-4-6-18)25-23(17)16-7-9-19-20(13-16)30-12-11-29-19/h2-10,13-14H,11-12,15H2,1H3,(H,24,27)/b10-8+
InChIKeyXEFCZHDROJBCFM-CSKARUKUSA-N
MW419.44 g/mol
LogP2.61
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2113144) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID2113144
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21N3O5/c1-24-21(27)15-31-22(28)10-8-17-14-26(18-5-3-2-4-6-18)25-23(17)16-7-9-19-20(13-16)30-12-11-29-19/h2-10,13-14H,11-12,15H2,1H3,(H,24,27)/b10-8+
InChIKeyXEFCZHDROJBCFM-CSKARUKUSA-N
XLogP2.61
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 977138
(3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazol-4-YL)methanol
CID 2060907
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 977088
[2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2114967
(Z)-3-(3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl)-1-morpholinoprop-2-en-1-one
CID 2175318
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 2176456
(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2343215
ethyl 4-({[3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 2360935
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2372973
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5944368
(NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 6905154
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-[4-(trifluoromethoxy)benzyl]methanamine
CID 16191383

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2113144) is [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is XEFCZHDROJBCFM-CSKARUKUSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-24-21(27)15-31-22(28)10-8-17-14-26(18-5-3-2-4-6-18)25-23(17)16-7-9-19-20(13-16)30-12-11-29-19/h2-10,13-14H,11-12,15H2,1H3,(H,24,27)/b10-8+.
What are the key properties of [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 419.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2113144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).