methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate

C15H19N3O2 — CID 65191652

IUPACmethyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(NC(C)c2cn(C)nc2C)c1
InChIInChI=1S/C15H19N3O2/c1-10(14-9-18(3)17-11(14)2)16-13-7-5-6-12(8-13)15(19)20-4/h5-10,16H,1-4H3
InChIKeyRGIMUWBWLVJNKE-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.69
Rot. Bonds4

About methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate

methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate (PubChem CID 65191652) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
PubChem CID65191652
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(NC(C)c2cn(C)nc2C)c1
InChIInChI=1S/C15H19N3O2/c1-10(14-9-18(3)17-11(14)2)16-13-7-5-6-12(8-13)15(19)20-4/h5-10,16H,1-4H3
InChIKeyRGIMUWBWLVJNKE-UHFFFAOYSA-N
XLogP2.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate
CID 65192221
3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline
CID 65192307
3-butan-2-yloxy-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline
CID 65197181
methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65192222
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-N,N-dimethylbenzamide
CID 65192374
methyl 3-(1-pyridin-2-ylethylamino)benzoate
CID 43139302
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65197115
methyl 3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoate
CID 43670294
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylaniline
CID 65192459
methyl 3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993607
methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321744
2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 65191967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
The IUPAC name of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate (CID 65191652) is methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
The canonical SMILES for methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate is COC(=O)c1cccc(NC(C)c2cn(C)nc2C)c1.
What is the InChIKey of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
The InChIKey is RGIMUWBWLVJNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(14-9-18(3)17-11(14)2)16-13-7-5-6-12(8-13)15(19)20-4/h5-10,16H,1-4H3.
What are the key properties of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate has a molecular weight of 273.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate is sourced from PubChem (CID 65191652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).