4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline

C14H12BrN3S — CID 55201321

IUPAC4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(Cc3sccc3Br)c2)cc1
InChIInChI=1S/C14H12BrN3S/c15-13-5-6-19-14(13)9-18-8-11(7-17-18)10-1-3-12(16)4-2-10/h1-8H,9,16H2
InChIKeyOCVFKUADGPTUJF-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.00
Rot. Bonds3

About 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline

4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline (PubChem CID 55201321) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline
PubChem CID55201321
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(Cc3sccc3Br)c2)cc1
InChIInChI=1S/C14H12BrN3S/c15-13-5-6-19-14(13)9-18-8-11(7-17-18)10-1-3-12(16)4-2-10/h1-8H,9,16H2
InChIKeyOCVFKUADGPTUJF-UHFFFAOYSA-N
XLogP4.00
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[(3-bromothiophen-2-yl)methyl]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 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline (CID 55201321) is 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline is Nc1ccc(-c2cnn(Cc3sccc3Br)c2)cc1.
What is the InChIKey of 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline?
The InChIKey is OCVFKUADGPTUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c15-13-5-6-19-14(13)9-18-8-11(7-17-18)10-1-3-12(16)4-2-10/h1-8H,9,16H2.
What are the key properties of 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline?
4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline has a molecular weight of 334.24 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline is sourced from PubChem (CID 55201321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).