ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate

C14H23N3O3 — CID 102782160

IUPACethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCC(C)C1CO
InChIInChI=1S/C14H23N3O3/c1-4-20-14(19)11-7-15-16(3)12(11)8-17-6-5-10(2)13(17)9-18/h7,10,13,18H,4-6,8-9H2,1-3H3
InChIKeyJSRRNROHYICZKO-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.80
Rot. Bonds5

About ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 102782160) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
PubChem CID102782160
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCC(C)C1CO
InChIInChI=1S/C14H23N3O3/c1-4-20-14(19)11-7-15-16(3)12(11)8-17-6-5-10(2)13(17)9-18/h7,10,13,18H,4-6,8-9H2,1-3H3
InChIKeyJSRRNROHYICZKO-UHFFFAOYSA-N
XLogP0.80
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116631859
ethyl 1-methyl-5-[(2-propylpiperidin-1-yl)methyl]pyrazole-4-carboxylate
CID 116632280
ethyl 1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574199
ethyl 5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632162
ethyl 1-methyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574200
ethyl 1-methyl-5-[[(2-methylcyclopropyl)amino]methyl]pyrazole-4-carboxylate
CID 116631108
ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116631883
ethyl 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632264
ethyl 5-[[cyclopropyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631754
ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630223
ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate
CID 116632429

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate (CID 102782160) is ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CN1CCC(C)C1CO.
What is the InChIKey of ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is JSRRNROHYICZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-20-14(19)11-7-15-16(3)12(11)8-17-6-5-10(2)13(17)9-18/h7,10,13,18H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 102782160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).