[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone

C17H12ClN3O3 — CID 175463773

IUPAC[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1cc(-c2ccc(Cl)cc2)n(C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H12ClN3O3/c18-12-4-1-10(2-5-12)13-8-16(19)20-21(13)17(22)11-3-6-14-15(7-11)24-9-23-14/h1-8H,9H2,(H2,19,20)
InChIKeyBOWSZSADHQQAQW-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.20
Rot. Bonds2

About [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone

[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 175463773) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID175463773
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1cc(-c2ccc(Cl)cc2)n(C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H12ClN3O3/c18-12-4-1-10(2-5-12)13-8-16(19)20-21(13)17(22)11-3-6-14-15(7-11)24-9-23-14/h1-8H,9H2,(H2,19,20)
InChIKeyBOWSZSADHQQAQW-UHFFFAOYSA-N
XLogP3.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone 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 [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 175463773) is [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone is Nc1cc(-c2ccc(Cl)cc2)n(C(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is BOWSZSADHQQAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c18-12-4-1-10(2-5-12)13-8-16(19)20-21(13)17(22)11-3-6-14-15(7-11)24-9-23-14/h1-8H,9H2,(H2,19,20).
What are the key properties of [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 341.75 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 175463773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).