ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate

C13H21N3O3 — CID 116631653

IUPACethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNC1(CO)CCC1
InChIInChI=1S/C13H21N3O3/c1-3-19-12(18)10-7-15-16(2)11(10)8-14-13(9-17)5-4-6-13/h7,14,17H,3-6,8-9H2,1-2H3
InChIKeyAENSNQXKJSNECM-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.60
Rot. Bonds6

About ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116631653) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116631653
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNC1(CO)CCC1
InChIInChI=1S/C13H21N3O3/c1-3-19-12(18)10-7-15-16(2)11(10)8-14-13(9-17)5-4-6-13/h7,14,17H,3-6,8-9H2,1-2H3
InChIKeyAENSNQXKJSNECM-UHFFFAOYSA-N
XLogP0.60
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631118
ethyl 1-methyl-5-[[(1-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylate
CID 116631047
ethyl 1-methyl-5-[[(1-methylcyclobutyl)methylamino]methyl]pyrazole-4-carboxylate
CID 114107897
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate
CID 106256100
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
ethyl 1-methyl-5-[[(2-methylcyclopropyl)amino]methyl]pyrazole-4-carboxylate
CID 116631108
ethyl 5-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631475
ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548
ethyl 5-[(dicyclopropylmethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630971

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate (CID 116631653) is ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNC1(CO)CCC1.
What is the InChIKey of ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is AENSNQXKJSNECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-19-12(18)10-7-15-16(2)11(10)8-14-13(9-17)5-4-6-13/h7,14,17H,3-6,8-9H2,1-2H3.
What are the key properties of ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116631653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).