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

C13H21N3O3 — CID 116631859

IUPACethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCCC1CO
InChIInChI=1S/C13H21N3O3/c1-3-19-13(18)11-7-14-15(2)12(11)8-16-6-4-5-10(16)9-17/h7,10,17H,3-6,8-9H2,1-2H3
InChIKeyODBNTDWGMZFVEK-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.55
Rot. Bonds5

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

ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116631859) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116631859
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCCC1CO
InChIInChI=1S/C13H21N3O3/c1-3-19-13(18)11-7-14-15(2)12(11)8-16-6-4-5-10(16)9-17/h7,10,17H,3-6,8-9H2,1-2H3
InChIKeyODBNTDWGMZFVEK-UHFFFAOYSA-N
XLogP0.55
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-[(2-propylpiperidin-1-yl)methyl]pyrazole-4-carboxylate
CID 116632280
ethyl 5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 102782160
ethyl 1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574199
ethyl 1-methyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574200
ethyl 5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632162
ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
CID 62737323
ethyl 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116631883
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
ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 107405164
ethyl 5-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631475

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate (CID 116631859) is ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CN1CCCC1CO.
What is the InChIKey of ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is ODBNTDWGMZFVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-19-13(18)11-7-14-15(2)12(11)8-16-6-4-5-10(16)9-17/h7,10,17H,3-6,8-9H2,1-2H3.
What are the key properties of ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.55, 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)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116631859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).