ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate

C13H17N3O2S — CID 116631165

IUPACethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCc1ccsc1
InChIInChI=1S/C13H17N3O2S/c1-3-18-13(17)11-7-15-16(2)12(11)8-14-6-10-4-5-19-9-10/h4-5,7,9,14H,3,6,8H2,1-2H3
InChIKeyAXQBUEIRTKLLTK-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.95
Rot. Bonds6

About ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate (PubChem CID 116631165) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate
PubChem CID116631165
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nameethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCc1ccsc1
InChIInChI=1S/C13H17N3O2S/c1-3-18-13(17)11-7-15-16(2)12(11)8-14-6-10-4-5-19-9-10/h4-5,7,9,14H,3,6,8H2,1-2H3
InChIKeyAXQBUEIRTKLLTK-UHFFFAOYSA-N
XLogP1.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(1-ethyl-1H-pyrazole-3-carboxamido)thiophene-3-carboxylate
CID 17144320
methyl 2-(1-methyl-1H-pyrazole-3-carboxamido)thiophene-3-carboxylate
CID 42110950
Methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 18331721
Ethyl 1-thiophen-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255927
Ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4-(trifluoromethyl)thiophene-3-carboxylate
CID 132396239
methyl 2-(1,4-dimethyl-1H-pyrazole-5-carboxamido)thiophene-3-carboxylate
CID 45531149
Ethyl 3-methyl-1-thiophen-2-ylpyrazole-4-carboxylate
CID 170108335
methyl 2-(1-methyl-1H-pyrazole-5-carboxamido)thiophene-3-carboxylate
CID 17144322
ethyl 2-(1-ethyl-1H-pyrazole-3-carboxamido)thiophene-3-carboxylate
CID 17144349
ethyl 2-(1-methyl-1H-pyrazole-5-carboxamido)thiophene-3-carboxylate
CID 17144351
Methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]thiophene-3-carboxylate
CID 17262982
Methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]thiophene-3-carboxylate
CID 22194193

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate (CID 116631165) is ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNCc1ccsc1.
What is the InChIKey of ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is AXQBUEIRTKLLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-18-13(17)11-7-15-16(2)12(11)8-14-6-10-4-5-19-9-10/h4-5,7,9,14H,3,6,8H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116631165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).