ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C24H29N3O5 — CID 55750703

IUPACethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)c1cc(C)n(CCCOC)c1C
InChIInChI=1S/C24H29N3O5/c1-5-31-24(29)23-22(15-27(25-23)19-10-7-6-8-11-19)32-16-21(28)20-14-17(2)26(18(20)3)12-9-13-30-4/h6-8,10-11,14-15H,5,9,12-13,16H2,1-4H3
InChIKeyJCFOQKVSTBAHLN-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.77
Rot. Bonds11

About ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55750703) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55750703
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Nameethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)c1cc(C)n(CCCOC)c1C
InChIInChI=1S/C24H29N3O5/c1-5-31-24(29)23-22(15-27(25-23)19-10-7-6-8-11-19)32-16-21(28)20-14-17(2)26(18(20)3)12-9-13-30-4/h6-8,10-11,14-15H,5,9,12-13,16H2,1-4H3
InChIKeyJCFOQKVSTBAHLN-UHFFFAOYSA-N
XLogP3.77
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750217
ethyl 3,5-dichloro-4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
CID 25499024
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
2-(2-methoxy-5-nitrophenoxy)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931858
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502548
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 4821857
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one
CID 4784019
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 55750703) is ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)c1cc(C)n(CCCOC)c1C.
What is the InChIKey of ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is JCFOQKVSTBAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-5-31-24(29)23-22(15-27(25-23)19-10-7-6-8-11-19)32-16-21(28)20-14-17(2)26(18(20)3)12-9-13-30-4/h6-8,10-11,14-15H,5,9,12-13,16H2,1-4H3.
What are the key properties of ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55750703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).