(4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C20H15FN2O3S — CID 53008835

IUPAC(4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOc1ccc(OC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C20H15FN2O3S/c1-12-17-11-18(20(24)26-16-9-7-15(25-2)8-10-16)27-19(17)23(22-12)14-5-3-13(21)4-6-14/h3-11H,1-2H3
InChIKeyLLOSYOUGIAFUJD-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.76
Rot. Bonds4

About (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 53008835) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID53008835
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name(4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOc1ccc(OC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C20H15FN2O3S/c1-12-17-11-18(20(24)26-16-9-7-15(25-2)8-10-16)27-19(17)23(22-12)14-5-3-13(21)4-6-14/h3-11H,1-2H3
InChIKeyLLOSYOUGIAFUJD-UHFFFAOYSA-N
XLogP4.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 53008835) is (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is COc1ccc(OC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1.
What is the InChIKey of (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is LLOSYOUGIAFUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c1-12-17-11-18(20(24)26-16-9-7-15(25-2)8-10-16)27-19(17)23(22-12)14-5-3-13(21)4-6-14/h3-11H,1-2H3.
What are the key properties of (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 53008835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).