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

C10H17N3O3 — CID 116630781

IUPACethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCO
InChIInChI=1S/C10H17N3O3/c1-3-16-10(15)8-6-12-13(2)9(8)7-11-4-5-14/h6,11,14H,3-5,7H2,1-2H3
InChIKeyLDFQOYFZFCIESG-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.32
Rot. Bonds6

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

ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116630781) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116630781
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nameethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCO
InChIInChI=1S/C10H17N3O3/c1-3-16-10(15)8-6-12-13(2)9(8)7-11-4-5-14/h6,11,14H,3-5,7H2,1-2H3
InChIKeyLDFQOYFZFCIESG-UHFFFAOYSA-N
XLogP-0.32
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[[[3-oxo-3-(propylamino)propyl]amino]methyl]pyrazole-4-carboxylate
CID 116631049
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402
ethyl 1-methyl-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 114467461
ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate
CID 106256100
ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631192
ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate
CID 106004076
ethyl 5-[(2-imidazol-1-ylethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630932
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate (CID 116630781) is ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNCCO.
What is the InChIKey of ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is LDFQOYFZFCIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-16-10(15)8-6-12-13(2)9(8)7-11-4-5-14/h6,11,14H,3-5,7H2,1-2H3.
What are the key properties of ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 227.26 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116630781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).