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

C15H27N3O3 — CID 106256100

IUPACethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCC(CC)(CC)CO
InChIInChI=1S/C15H27N3O3/c1-5-15(6-2,11-19)10-16-9-13-12(8-17-18(13)4)14(20)21-7-3/h8,16,19H,5-7,9-11H2,1-4H3
InChIKeyNTTGPUBQTANGGC-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.49
Rot. Bonds9

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

ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 106256100) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate
PubChem CID106256100
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nameethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCC(CC)(CC)CO
InChIInChI=1S/C15H27N3O3/c1-5-15(6-2,11-19)10-16-9-13-12(8-17-18(13)4)14(20)21-7-3/h8,16,19H,5-7,9-11H2,1-4H3
InChIKeyNTTGPUBQTANGGC-UHFFFAOYSA-N
XLogP1.49
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548
ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
ethyl 1-methyl-5-[[(1-methylcyclobutyl)methylamino]methyl]pyrazole-4-carboxylate
CID 114107897
ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631192
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
ethyl 1-methyl-5-[[[3-oxo-3-(propylamino)propyl]amino]methyl]pyrazole-4-carboxylate
CID 116631049
ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631653
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402
ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate
CID 116631165

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate (CID 106256100) is ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNCC(CC)(CC)CO.
What is the InChIKey of ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is NTTGPUBQTANGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-5-15(6-2,11-19)10-16-9-13-12(8-17-18(13)4)14(20)21-7-3/h8,16,19H,5-7,9-11H2,1-4H3.
What are the key properties of ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 106256100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).