thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate

C15H13N3O2S — CID 61315274

IUPACthiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESNc1ccc(-n2ccc(C(=O)OCc3cccs3)n2)cc1
InChIInChI=1S/C15H13N3O2S/c16-11-3-5-12(6-4-11)18-8-7-14(17-18)15(19)20-10-13-2-1-9-21-13/h1-9H,10,16H2
InChIKeyOOABHXGXZDTJDM-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.87
Rot. Bonds4

About thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate

thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate (PubChem CID 61315274) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
PubChem CID61315274
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namethiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESNc1ccc(-n2ccc(C(=O)OCc3cccs3)n2)cc1
InChIInChI=1S/C15H13N3O2S/c16-11-3-5-12(6-4-11)18-8-7-14(17-18)15(19)20-10-13-2-1-9-21-13/h1-9H,10,16H2
InChIKeyOOABHXGXZDTJDM-UHFFFAOYSA-N
XLogP2.87
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61309256
(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 62899699
thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 63840046
thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 113290763
thiophen-2-ylmethyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
CID 112558524
1-(4-aminophenyl)-N,N-bis(2-hydroxyethyl)pyrazole-3-carboxamide
CID 61115162
methoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
CID 65365024
N-(2-amino-2-oxoethyl)-1-(4-aminophenyl)-N-ethylpyrazole-3-carboxamide
CID 103100909
[1-(4-aminophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 43475319
thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
CID 104503252
benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 60546555

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate (CID 61315274) is thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate is Nc1ccc(-n2ccc(C(=O)OCc3cccs3)n2)cc1.
What is the InChIKey of thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is OOABHXGXZDTJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-11-3-5-12(6-4-11)18-8-7-14(17-18)15(19)20-10-13-2-1-9-21-13/h1-9H,10,16H2.
What are the key properties of thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate?
thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 61315274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).