ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate

C16H28N4O2 — CID 120847008

IUPACethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c(CN2CCC(C)(CN)C2)c1C
InChIInChI=1S/C16H28N4O2/c1-5-22-15(21)9-20-13(3)14(12(2)18-20)8-19-7-6-16(4,10-17)11-19/h5-11,17H2,1-4H3
InChIKeyQYBMWXNPBPTSNE-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.23
Rot. Bonds6

About ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate

ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate (PubChem CID 120847008) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
PubChem CID120847008
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nameethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c(CN2CCC(C)(CN)C2)c1C
InChIInChI=1S/C16H28N4O2/c1-5-22-15(21)9-20-13(3)14(12(2)18-20)8-19-7-6-16(4,10-17)11-19/h5-11,17H2,1-4H3
InChIKeyQYBMWXNPBPTSNE-UHFFFAOYSA-N
XLogP1.23
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate (CID 120847008) is ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C)c(CN2CCC(C)(CN)C2)c1C.
What is the InChIKey of ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate?
The InChIKey is QYBMWXNPBPTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-5-22-15(21)9-20-13(3)14(12(2)18-20)8-19-7-6-16(4,10-17)11-19/h5-11,17H2,1-4H3.
What are the key properties of ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate?
ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate has a molecular weight of 308.43 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate is sourced from PubChem (CID 120847008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).