benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate

C20H21N3O2 — CID 166637798

IUPACbenzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate
SMILESNCCc1ccc(-c2cnn(CC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C20H21N3O2/c21-11-10-16-6-8-18(9-7-16)19-12-22-23(13-19)14-20(24)25-15-17-4-2-1-3-5-17/h1-9,12-13H,10-11,14-15,21H2
InChIKeyWLJSDDRPDUKSPH-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.79
Rot. Bonds7

About benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate

benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate (PubChem CID 166637798) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate
PubChem CID166637798
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Namebenzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate
SMILESNCCc1ccc(-c2cnn(CC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C20H21N3O2/c21-11-10-16-6-8-18(9-7-16)19-12-22-23(13-19)14-20(24)25-15-17-4-2-1-3-5-17/h1-9,12-13H,10-11,14-15,21H2
InChIKeyWLJSDDRPDUKSPH-UHFFFAOYSA-N
XLogP2.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate (CID 166637798) is benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate is NCCc1ccc(-c2cnn(CC(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate?
The InChIKey is WLJSDDRPDUKSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-11-10-16-6-8-18(9-7-16)19-12-22-23(13-19)14-20(24)25-15-17-4-2-1-3-5-17/h1-9,12-13H,10-11,14-15,21H2.
What are the key properties of benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate?
benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate has a molecular weight of 335.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 166637798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).