ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate

C15H27N3O2 — CID 116632227

IUPACethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN(CC)CC(C)CC
InChIInChI=1S/C15H27N3O2/c1-6-12(4)10-18(7-2)11-14-13(9-16-17(14)5)15(19)20-8-3/h9,12H,6-8,10-11H2,1-5H3
InChIKeyDGFRYCXQOZZDCC-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.46
Rot. Bonds8

About ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116632227) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116632227
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN(CC)CC(C)CC
InChIInChI=1S/C15H27N3O2/c1-6-12(4)10-18(7-2)11-14-13(9-16-17(14)5)15(19)20-8-3/h9,12H,6-8,10-11H2,1-5H3
InChIKeyDGFRYCXQOZZDCC-UHFFFAOYSA-N
XLogP2.46
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[bis(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631873
ethyl 5-[[cyclopropyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631754
ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631467
ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate
CID 107753290
ethyl 1-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116629798
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
ethyl 5-[[cyclopentylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116632142
5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630254

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate (CID 116632227) is ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CN(CC)CC(C)CC.
What is the InChIKey of ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is DGFRYCXQOZZDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-6-12(4)10-18(7-2)11-14-13(9-16-17(14)5)15(19)20-8-3/h9,12H,6-8,10-11H2,1-5H3.
What are the key properties of ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116632227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).