ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate

C16H13FN4O3S — CID 1489980

IUPACethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2NC=O)n1
InChIInChI=1S/C16H13FN4O3S/c1-2-24-15(23)13-8-25-16(19-13)21-14(18-9-22)7-12(20-21)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H,18,22)
InChIKeyUPCSANPHGKYYPO-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.88
Rot. Bonds6

About ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 1489980) has the molecular formula C16H13FN4O3S and a molecular weight of 360.37 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID1489980
Molecular FormulaC16H13FN4O3S
Molecular Weight360.37 g/mol
Exact Mass360.07
IUPAC Nameethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2NC=O)n1
InChIInChI=1S/C16H13FN4O3S/c1-2-24-15(23)13-8-25-16(19-13)21-14(18-9-22)7-12(20-21)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H,18,22)
InChIKeyUPCSANPHGKYYPO-UHFFFAOYSA-N
XLogP2.88
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 1489980) is ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2NC=O)n1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is UPCSANPHGKYYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3S/c1-2-24-15(23)13-8-25-16(19-13)21-14(18-9-22)7-12(20-21)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H,18,22).
What are the key properties of ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)-5-formamidopyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1489980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).