ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate

C13H20N6O2 — CID 116631402

IUPACethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCc1ncn(C)n1
InChIInChI=1S/C13H20N6O2/c1-4-21-13(20)10-7-16-19(3)11(10)8-14-6-5-12-15-9-18(2)17-12/h7,9,14H,4-6,8H2,1-3H3
InChIKeyBCEKKWNGOPRREX-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.06
Rot. Bonds7

About ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate (PubChem CID 116631402) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
PubChem CID116631402
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Nameethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCc1ncn(C)n1
InChIInChI=1S/C13H20N6O2/c1-4-21-13(20)10-7-16-19(3)11(10)8-14-6-5-12-15-9-18(2)17-12/h7,9,14H,4-6,8H2,1-3H3
InChIKeyBCEKKWNGOPRREX-UHFFFAOYSA-N
XLogP0.06
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631403
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
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 5-[(2-imidazol-1-ylethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630932
ethyl 1-methyl-5-[[[3-oxo-3-(propylamino)propyl]amino]methyl]pyrazole-4-carboxylate
CID 116631049
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 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-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate
CID 116631165

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate (CID 116631402) is ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNCCc1ncn(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is BCEKKWNGOPRREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-4-21-13(20)10-7-16-19(3)11(10)8-14-6-5-12-15-9-18(2)17-12/h7,9,14H,4-6,8H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116631402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).