[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C23H23N3O5 — CID 7653934

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)c1
InChIInChI=1S/C23H23N3O5/c1-16-13-21(26(25-16)18-7-5-4-6-8-18)24-22(27)15-31-23(28)12-9-17-14-19(29-2)10-11-20(17)30-3/h4-14H,15H2,1-3H3,(H,24,27)/b12-9+
InChIKeyMHCIXFKDGXTYBI-FMIVXFBMSA-N
MW421.45 g/mol
LogP3.39
Rot. Bonds8

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7653934) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7653934
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)c1
InChIInChI=1S/C23H23N3O5/c1-16-13-21(26(25-16)18-7-5-4-6-8-18)24-22(27)15-31-23(28)12-9-17-14-19(29-2)10-11-20(17)30-3/h4-14H,15H2,1-3H3,(H,24,27)/b12-9+
InChIKeyMHCIXFKDGXTYBI-FMIVXFBMSA-N
XLogP3.39
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.39
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

[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 9487657
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872728
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949588
(2-benzamido-2-oxoethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653761
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653938
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 3467308
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (Z)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2120781
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653669
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 26750295
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653984
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579203

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7653934) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)c1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MHCIXFKDGXTYBI-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-16-13-21(26(25-16)18-7-5-4-6-8-18)24-22(27)15-31-23(28)12-9-17-14-19(29-2)10-11-20(17)30-3/h4-14H,15H2,1-3H3,(H,24,27)/b12-9+.
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 421.45 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7653934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).