4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole

C19H29N3OS — CID 135323006

IUPAC4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCCOC[C@]1(CCc2ccc(C)s2)CCN(Cc2cnn(C)c2)C1
InChIInChI=1S/C19H29N3OS/c1-4-23-15-19(8-7-18-6-5-16(2)24-18)9-10-22(14-19)13-17-11-20-21(3)12-17/h5-6,11-12H,4,7-10,13-15H2,1-3H3/t19-/m1/s1
InChIKeyIFYSVMGEVKDEIA-LJQANCHMSA-N
MW347.53 g/mol
LogP3.65
Rot. Bonds8

About 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole

4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole (PubChem CID 135323006) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole
PubChem CID135323006
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCCOC[C@]1(CCc2ccc(C)s2)CCN(Cc2cnn(C)c2)C1
InChIInChI=1S/C19H29N3OS/c1-4-23-15-19(8-7-18-6-5-16(2)24-18)9-10-22(14-19)13-17-11-20-21(3)12-17/h5-6,11-12H,4,7-10,13-15H2,1-3H3/t19-/m1/s1
InChIKeyIFYSVMGEVKDEIA-LJQANCHMSA-N
XLogP3.65
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 135322910
4-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylthiophen-2-yl)ethyl]piperidine
CID 135323163
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
3-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]-2,4-dimethylpyridine
CID 135323038
3-[[3-[2-(4-chlorophenyl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322793
5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine
CID 135322778
(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
CID 97375124
N-[4-[[(3S)-3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135322598
2-[[(5S)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 97370376
10-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131646488

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole (CID 135323006) is 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole is CCOC[C@]1(CCc2ccc(C)s2)CCN(Cc2cnn(C)c2)C1.
What is the InChIKey of 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The InChIKey is IFYSVMGEVKDEIA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-4-23-15-19(8-7-18-6-5-16(2)24-18)9-10-22(14-19)13-17-11-20-21(3)12-17/h5-6,11-12H,4,7-10,13-15H2,1-3H3/t19-/m1/s1.
What are the key properties of 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole?
4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole has a molecular weight of 347.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 135323006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).