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

C12H21N3O3 — CID 116630783

IUPACethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNC(CC)CO
InChIInChI=1S/C12H21N3O3/c1-4-9(8-16)13-7-11-10(6-14-15(11)3)12(17)18-5-2/h6,9,13,16H,4-5,7-8H2,1-3H3
InChIKeyVNNCFQGVQULFHW-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.46
Rot. Bonds7

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

ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116630783) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116630783
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nameethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNC(CC)CO
InChIInChI=1S/C12H21N3O3/c1-4-9(8-16)13-7-11-10(6-14-15(11)3)12(17)18-5-2/h6,9,13,16H,4-5,7-8H2,1-3H3
InChIKeyVNNCFQGVQULFHW-UHFFFAOYSA-N
XLogP0.46
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 5-[(dicyclopropylmethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630971
ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631467
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-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylate
CID 116630796
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631244
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-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate
CID 106004076
5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631075

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate (CID 116630783) is ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNC(CC)CO.
What is the InChIKey of ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is VNNCFQGVQULFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-9(8-16)13-7-11-10(6-14-15(11)3)12(17)18-5-2/h6,9,13,16H,4-5,7-8H2,1-3H3.
What are the key properties of ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116630783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).