ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate

C14H19N3O2S — CID 116631380

IUPACethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCc1sccc1C
InChIInChI=1S/C14H19N3O2S/c1-4-19-14(18)11-7-16-17(3)12(11)8-15-9-13-10(2)5-6-20-13/h5-7,15H,4,8-9H2,1-3H3
InChIKeyOKPOGKBDDCXWLX-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.26
Rot. Bonds6

About ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate (PubChem CID 116631380) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate
PubChem CID116631380
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nameethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCc1sccc1C
InChIInChI=1S/C14H19N3O2S/c1-4-19-14(18)11-7-16-17(3)12(11)8-15-9-13-10(2)5-6-20-13/h5-7,15H,4,8-9H2,1-3H3
InChIKeyOKPOGKBDDCXWLX-UHFFFAOYSA-N
XLogP2.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-[(thiophen-3-ylmethylamino)methyl]pyrazole-4-carboxylate
CID 116631165
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 1-methyl-5-[[(1-methylcyclobutyl)methylamino]methyl]pyrazole-4-carboxylate
CID 114107897
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-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate
CID 106256100
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate (CID 116631380) is ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNCc1sccc1C.
What is the InChIKey of ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is OKPOGKBDDCXWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-19-14(18)11-7-16-17(3)12(11)8-15-9-13-10(2)5-6-20-13/h5-7,15H,4,8-9H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.26, 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-[[(3-methylthiophen-2-yl)methylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116631380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).