2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline

C13H15N3O2S — CID 63338604

IUPAC2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H15N3O2S/c14-13-4-2-1-3-12(13)10-7-15-16(8-10)11-5-6-19(17,18)9-11/h1-4,7-8,11H,5-6,9,14H2
InChIKeyVBOQJDIBFRSGAE-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.49
Rot. Bonds2

About 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline

2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline (PubChem CID 63338604) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
PubChem CID63338604
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H15N3O2S/c14-13-4-2-1-3-12(13)10-7-15-16(8-10)11-5-6-19(17,18)9-11/h1-4,7-8,11H,5-6,9,14H2
InChIKeyVBOQJDIBFRSGAE-UHFFFAOYSA-N
XLogP1.49
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline 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 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline?
The IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline (CID 63338604) is 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline.
What is the SMILES notation for 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline?
The canonical SMILES for 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline is Nc1ccccc1-c1cnn(C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline?
The InChIKey is VBOQJDIBFRSGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-13-4-2-1-3-12(13)10-7-15-16(8-10)11-5-6-19(17,18)9-11/h1-4,7-8,11H,5-6,9,14H2.
What are the key properties of 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline?
2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline has a molecular weight of 277.35 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline is sourced from PubChem (CID 63338604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).