3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid

C11H8BrN3O3S — CID 77043269

IUPAC3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(C=Cc1ccc(Br)s1)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C11H8BrN3O3S/c12-8-3-1-6(19-8)2-4-10(16)13-9-5-7(11(17)18)14-15-9/h1-5H,(H,17,18)(H2,13,14,15,16)
InChIKeyFXUCKRKOFRQTDF-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.58
Rot. Bonds4

About 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid

3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid (PubChem CID 77043269) has the molecular formula C11H8BrN3O3S and a molecular weight of 342.17 g/mol. Its IUPAC name is 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
PubChem CID77043269
Molecular FormulaC11H8BrN3O3S
Molecular Weight342.17 g/mol
Exact Mass340.95
IUPAC Name3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(C=Cc1ccc(Br)s1)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C11H8BrN3O3S/c12-8-3-1-6(19-8)2-4-10(16)13-9-5-7(11(17)18)14-15-9/h1-5H,(H,17,18)(H2,13,14,15,16)
InChIKeyFXUCKRKOFRQTDF-UHFFFAOYSA-N
XLogP2.58
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid 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-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid (CID 77043269) is 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid is O=C(C=Cc1ccc(Br)s1)Nc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is FXUCKRKOFRQTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3S/c12-8-3-1-6(19-8)2-4-10(16)13-9-5-7(11(17)18)14-15-9/h1-5H,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid?
3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 342.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 77043269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).