ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate

C16H14FN3O2S — CID 66633573

IUPACethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)n(Cc2ccccc2F)n1
InChIInChI=1S/C16H14FN3O2S/c1-2-22-16(21)13-9-14(15-18-7-8-23-15)20(19-13)10-11-5-3-4-6-12(11)17/h3-9H,2,10H2,1H3
InChIKeyDTQLVGBJYDZXMW-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.37
Rot. Bonds5

About ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate

ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate (PubChem CID 66633573) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate
PubChem CID66633573
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)n(Cc2ccccc2F)n1
InChIInChI=1S/C16H14FN3O2S/c1-2-22-16(21)13-9-14(15-18-7-8-23-15)20(19-13)10-11-5-3-4-6-12(11)17/h3-9H,2,10H2,1H3
InChIKeyDTQLVGBJYDZXMW-UHFFFAOYSA-N
XLogP3.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate (CID 66633573) is ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2nccs2)n(Cc2ccccc2F)n1.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate?
The InChIKey is DTQLVGBJYDZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-2-22-16(21)13-9-14(15-18-7-8-23-15)20(19-13)10-11-5-3-4-6-12(11)17/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate?
ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 66633573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).