ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate

C20H23N3O3 — CID 3237882

IUPACethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIInChI=1S/C20H23N3O3/c1-6-26-20(25)17-12-13(2)22(14(17)3)18-15(4)21(5)23(19(18)24)16-10-8-7-9-11-16/h7-12H,6H2,1-5H3
InChIKeyNMZGLIKVTUTJIR-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.07
Rot. Bonds4

About ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 3237882) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID3237882
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIInChI=1S/C20H23N3O3/c1-6-26-20(25)17-12-13(2)22(14(17)3)18-15(4)21(5)23(19(18)24)16-10-8-7-9-11-16/h7-12H,6H2,1-5H3
InChIKeyNMZGLIKVTUTJIR-UHFFFAOYSA-N
XLogP3.07
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
(2-Amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2386871
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
Ethyl 4-Formyl-2,5-Dimethyl-1-Phenyl-1H-Pyrrole-3-Carboxylate
CID 2798484
methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742167
ethyl 2,5-dimethyl-1-[3-(4-morpholinyl)propyl]-1H-pyrrole-3-carboxylate
CID 758243
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2369167
(2-Amino-2-oxoethyl) 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2434563
ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4117540
ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]-1H-pyrrole-3-carboxylate
CID 5061395
ethyl 1-[2-(sec-butylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 5061398

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate (CID 3237882) is ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C.
What is the InChIKey of ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is NMZGLIKVTUTJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-6-26-20(25)17-12-13(2)22(14(17)3)18-15(4)21(5)23(19(18)24)16-10-8-7-9-11-16/h7-12H,6H2,1-5H3.
What are the key properties of ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 3237882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).