(3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C19H13FN2O2S — CID 53008829

IUPAC(3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)Oc3cccc(F)c3)cc12
InChIInChI=1S/C19H13FN2O2S/c1-12-16-11-17(19(23)24-15-9-5-6-13(20)10-15)25-18(16)22(21-12)14-7-3-2-4-8-14/h2-11H,1H3
InChIKeyPYEOSIFWJYCJCN-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.75
Rot. Bonds3

About (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

(3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 53008829) has the molecular formula C19H13FN2O2S and a molecular weight of 352.39 g/mol. Its IUPAC name is (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID53008829
Molecular FormulaC19H13FN2O2S
Molecular Weight352.39 g/mol
Exact Mass352.07
IUPAC Name(3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)Oc3cccc(F)c3)cc12
InChIInChI=1S/C19H13FN2O2S/c1-12-16-11-17(19(23)24-15-9-5-6-13(20)10-15)25-18(16)22(21-12)14-7-3-2-4-8-14/h2-11H,1H3
InChIKeyPYEOSIFWJYCJCN-UHFFFAOYSA-N
XLogP4.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate 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-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 53008829) is (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)Oc3cccc(F)c3)cc12.
What is the InChIKey of (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is PYEOSIFWJYCJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S/c1-12-16-11-17(19(23)24-15-9-5-6-13(20)10-15)25-18(16)22(21-12)14-7-3-2-4-8-14/h2-11H,1H3.
What are the key properties of (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
(3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 53008829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).