phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate

C19H13FN2O2S — CID 53008826

IUPACphenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCn1nc(-c2ccccc2F)c2cc(C(=O)Oc3ccccc3)sc21
InChIInChI=1S/C19H13FN2O2S/c1-22-18-14(17(21-22)13-9-5-6-10-15(13)20)11-16(25-18)19(23)24-12-7-3-2-4-8-12/h2-11H,1H3
InChIKeyLFQZEZIOGUZJPJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.66
Rot. Bonds3

About phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate

phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 53008826) has the molecular formula C19H13FN2O2S and a molecular weight of 352.39 g/mol. Its IUPAC name is phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID53008826
Molecular FormulaC19H13FN2O2S
Molecular Weight352.39 g/mol
Exact Mass352.07
IUPAC Namephenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCn1nc(-c2ccccc2F)c2cc(C(=O)Oc3ccccc3)sc21
InChIInChI=1S/C19H13FN2O2S/c1-22-18-14(17(21-22)13-9-5-6-10-15(13)20)11-16(25-18)19(23)24-12-7-3-2-4-8-12/h2-11H,1H3
InChIKeyLFQZEZIOGUZJPJ-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 53008826) is phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate is Cn1nc(-c2ccccc2F)c2cc(C(=O)Oc3ccccc3)sc21.
What is the InChIKey of phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is LFQZEZIOGUZJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S/c1-22-18-14(17(21-22)13-9-5-6-10-15(13)20)11-16(25-18)19(23)24-12-7-3-2-4-8-12/h2-11H,1H3.
What are the key properties of phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 53008826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).