propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate

C16H21N3O2 — CID 103569201

IUPACpropyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cnn(CC)c2)cc1
InChIInChI=1S/C16H21N3O2/c1-3-9-21-16(20)14-5-7-15(8-6-14)17-10-13-11-18-19(4-2)12-13/h5-8,11-12,17H,3-4,9-10H2,1-2H3
InChIKeyWNHQAJMKXSTQFZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.08
Rot. Bonds7

About propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate

propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate (PubChem CID 103569201) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
PubChem CID103569201
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namepropyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cnn(CC)c2)cc1
InChIInChI=1S/C16H21N3O2/c1-3-9-21-16(20)14-5-7-15(8-6-14)17-10-13-11-18-19(4-2)12-13/h5-8,11-12,17H,3-4,9-10H2,1-2H3
InChIKeyWNHQAJMKXSTQFZ-UHFFFAOYSA-N
XLogP3.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569198
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66134391
propyl 4-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821830
N-[(1-ethylpyrazol-4-yl)methyl]-4-propylaniline
CID 62127247
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114
ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate
CID 106704320
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate
CID 106935650
propyl 4-(1,3-thiazol-5-ylmethylamino)benzoate
CID 62760898
propyl 4-[(3-methylphenyl)methylamino]benzoate
CID 43217485
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate (CID 103569201) is propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate is CCCOC(=O)c1ccc(NCc2cnn(CC)c2)cc1.
What is the InChIKey of propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is WNHQAJMKXSTQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-9-21-16(20)14-5-7-15(8-6-14)17-10-13-11-18-19(4-2)12-13/h5-8,11-12,17H,3-4,9-10H2,1-2H3.
What are the key properties of propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 103569201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).