ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate

C16H21N3O2 — CID 84760313

IUPACethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(CNC)c2C)cc1
InChIInChI=1S/C16H21N3O2/c1-5-21-16(20)13-6-8-14(9-7-13)19-12(3)15(10-17-4)11(2)18-19/h6-9,17H,5,10H2,1-4H3
InChIKeyYFOZOBZFQKCRND-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.39
Rot. Bonds5

About ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate

ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate (PubChem CID 84760313) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate
PubChem CID84760313
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(CNC)c2C)cc1
InChIInChI=1S/C16H21N3O2/c1-5-21-16(20)13-6-8-14(9-7-13)19-12(3)15(10-17-4)11(2)18-19/h6-9,17H,5,10H2,1-4H3
InChIKeyYFOZOBZFQKCRND-UHFFFAOYSA-N
XLogP2.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzamide
CID 84760316
1-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 84760326
ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 84760452
1-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 84760351
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888368
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025
ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
N-[[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63173161
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate (CID 84760313) is ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(C)c(CNC)c2C)cc1.
What is the InChIKey of ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate?
The InChIKey is YFOZOBZFQKCRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-21-16(20)13-6-8-14(9-7-13)19-12(3)15(10-17-4)11(2)18-19/h6-9,17H,5,10H2,1-4H3.
What are the key properties of ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate?
ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate has a molecular weight of 287.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 84760313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).