ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate

C13H24N4O2 — CID 116631467

IUPACethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNC(C)CN(C)C
InChIInChI=1S/C13H24N4O2/c1-6-19-13(18)11-7-15-17(5)12(11)8-14-10(2)9-16(3)4/h7,10,14H,6,8-9H2,1-5H3
InChIKeyGVIIMZHRMOFADB-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.64
Rot. Bonds7

About ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116631467) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116631467
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Nameethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNC(C)CN(C)C
InChIInChI=1S/C13H24N4O2/c1-6-19-13(18)11-7-15-17(5)12(11)8-14-10(2)9-16(3)4/h7,10,14H,6,8-9H2,1-5H3
InChIKeyGVIIMZHRMOFADB-UHFFFAOYSA-N
XLogP0.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
ethyl 5-[(dicyclopropylmethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630971
ethyl 1-methyl-5-[(1-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylate
CID 116630796
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-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631244
ethyl 1-methyl-5-[[(1-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylate
CID 116631047
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
5-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630977
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630970
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
ethyl 5-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 102805260

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate (CID 116631467) is ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNC(C)CN(C)C.
What is the InChIKey of ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is GVIIMZHRMOFADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-6-19-13(18)11-7-15-17(5)12(11)8-14-10(2)9-16(3)4/h7,10,14H,6,8-9H2,1-5H3.
What are the key properties of ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116631467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).