ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate

C16H21N3O2 — CID 106704320

IUPACethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cnn(C(C)C)c2)cc1
InChIInChI=1S/C16H21N3O2/c1-4-21-16(20)14-5-7-15(8-6-14)17-9-13-10-18-19(11-13)12(2)3/h5-8,10-12,17H,4,9H2,1-3H3
InChIKeyJVTATEHUIOBYFN-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.25
Rot. Bonds6

About ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate

ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate (PubChem CID 106704320) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate
PubChem CID106704320
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cnn(C(C)C)c2)cc1
InChIInChI=1S/C16H21N3O2/c1-4-21-16(20)14-5-7-15(8-6-14)17-9-13-10-18-19(11-13)12(2)3/h5-8,10-12,17H,4,9H2,1-3H3
InChIKeyJVTATEHUIOBYFN-UHFFFAOYSA-N
XLogP3.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(1-propan-2-ylpyrazol-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
N-methyl-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzamide
CID 107095654
ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate
CID 106935650
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-propylaniline
CID 103817805
4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103825724
6-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 103816369
propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569201
ethyl 4-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397874
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103825746
3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818279
3-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103720504
2-N,2-N-diethyl-5-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 103823681

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate (CID 106704320) is ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2cnn(C(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is JVTATEHUIOBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-21-16(20)14-5-7-15(8-6-14)17-9-13-10-18-19(11-13)12(2)3/h5-8,10-12,17H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate?
ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 106704320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).