ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate

C21H28N4O5 — CID 56540961

IUPACethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCCC1c1ccc(OC)cc1OC
InChIInChI=1S/C21H28N4O5/c1-5-30-21(27)16-12-22-24(2)20(16)23-19(26)13-25-10-6-7-17(25)15-9-8-14(28-3)11-18(15)29-4/h8-9,11-12,17H,5-7,10,13H2,1-4H3,(H,23,26)
InChIKeyLOEXKFXRPRGGHH-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.39
Rot. Bonds8

About ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 56540961) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID56540961
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nameethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCCC1c1ccc(OC)cc1OC
InChIInChI=1S/C21H28N4O5/c1-5-30-21(27)16-12-22-24(2)20(16)23-19(26)13-25-10-6-7-17(25)15-9-8-14(28-3)11-18(15)29-4/h8-9,11-12,17H,5-7,10,13H2,1-4H3,(H,23,26)
InChIKeyLOEXKFXRPRGGHH-UHFFFAOYSA-N
XLogP2.39
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8835105
methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 8835199
ethyl 4-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46613529
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
methyl 3-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-4-methylbenzoate
CID 46614985
2-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857011
2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857019
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
N-(2,6-diethylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8832055
2-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 26648605
N-(3-cyanophenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835101

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate (CID 56540961) is ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN1CCCC1c1ccc(OC)cc1OC.
What is the InChIKey of ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is LOEXKFXRPRGGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-5-30-21(27)16-12-22-24(2)20(16)23-19(26)13-25-10-6-7-17(25)15-9-8-14(28-3)11-18(15)29-4/h8-9,11-12,17H,5-7,10,13H2,1-4H3,(H,23,26).
What are the key properties of ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56540961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).