4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole

C18H27N3OS — CID 135322910

IUPAC4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCCOCC1(CCc2cccs2)CCN(Cc2cnn(C)c2)C1
InChIInChI=1S/C18H27N3OS/c1-3-22-15-18(7-6-17-5-4-10-23-17)8-9-21(14-18)13-16-11-19-20(2)12-16/h4-5,10-12H,3,6-9,13-15H2,1-2H3
InChIKeyLAUJGIUIXQFLCZ-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.34
Rot. Bonds8

About 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole

4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole (PubChem CID 135322910) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
PubChem CID135322910
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCCOCC1(CCc2cccs2)CCN(Cc2cnn(C)c2)C1
InChIInChI=1S/C18H27N3OS/c1-3-22-15-18(7-6-17-5-4-10-23-17)8-9-21(14-18)13-16-11-19-20(2)12-16/h4-5,10-12H,3,6-9,13-15H2,1-2H3
InChIKeyLAUJGIUIXQFLCZ-UHFFFAOYSA-N
XLogP3.34
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 135323006
4-(ethoxymethyl)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-thiophen-2-ylethyl)piperidine
CID 135323092
3-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322514
1-[(1-benzylpyrazol-4-yl)methyl]-4-(ethoxymethyl)-4-(2-thiophen-2-ylethyl)piperidine
CID 135323114
4-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylthiophen-2-yl)ethyl]piperidine
CID 135323163
3-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-2,4-dimethylpyridine
CID 135323038
10-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131646488
5-[1-[(3S)-3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine
CID 135330031
3-[[(3S)-3-(ethoxymethyl)-3-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine
CID 166506565
3-[[3-[2-(4-chlorophenyl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322793
2-[[(5S)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 97370376
N-[4-[[(3S)-3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135322598

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole (CID 135322910) is 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole is CCOCC1(CCc2cccs2)CCN(Cc2cnn(C)c2)C1.
What is the InChIKey of 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The InChIKey is LAUJGIUIXQFLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-3-22-15-18(7-6-17-5-4-10-23-17)8-9-21(14-18)13-16-11-19-20(2)12-16/h4-5,10-12H,3,6-9,13-15H2,1-2H3.
What are the key properties of 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole has a molecular weight of 333.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 135322910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).