ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C21H27N3O5 — CID 7792785

IUPACethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C=C/c2c(C)nn(C)c2C)c1C
InChIInChI=1S/C21H27N3O5/c1-8-28-21(27)18-11(2)19(22-13(18)4)20(26)15(6)29-17(25)10-9-16-12(3)23-24(7)14(16)5/h9-10,15,22H,8H2,1-7H3/b10-9+/t15-/m0/s1
InChIKeyOQOPQYWVYOJAKX-FEAKQIBJSA-N
MW401.46 g/mol
LogP2.99
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 7792785) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID7792785
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C=C/c2c(C)nn(C)c2C)c1C
InChIInChI=1S/C21H27N3O5/c1-8-28-21(27)18-11(2)19(22-13(18)4)20(26)15(6)29-17(25)10-9-16-12(3)23-24(7)14(16)5/h9-10,15,22H,8H2,1-7H3/b10-9+/t15-/m0/s1
InChIKeyOQOPQYWVYOJAKX-FEAKQIBJSA-N
XLogP2.99
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.99
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

4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851721
ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8760521
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 8646813
ethyl 2,4-dimethyl-5-[(2R)-2-(2,4,5-trimethylfuran-3-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 40730605
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706
ethyl 5-[(2S)-2-(2-ethoxyacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8709508
[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 17436742
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8888344
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792777
ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7633047
ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 7792785) is ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C=C/c2c(C)nn(C)c2C)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OQOPQYWVYOJAKX-FEAKQIBJSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-8-28-21(27)18-11(2)19(22-13(18)4)20(26)15(6)29-17(25)10-9-16-12(3)23-24(7)14(16)5/h9-10,15,22H,8H2,1-7H3/b10-9+/t15-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7792785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).