ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C16H11F4N3O2S — CID 1472845

IUPACethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3F)cs2)c1C(F)(F)F
InChIInChI=1S/C16H11F4N3O2S/c1-2-25-14(24)10-7-21-23(13(10)16(18,19)20)15-22-12(8-26-15)9-5-3-4-6-11(9)17/h3-8H,2H2,1H3
InChIKeyTXHRFMAJDMMYJQ-UHFFFAOYSA-N
MW385.34 g/mol
LogP4.33
Rot. Bonds4

About ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 1472845) has the molecular formula C16H11F4N3O2S and a molecular weight of 385.34 g/mol. Its IUPAC name is ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID1472845
Molecular FormulaC16H11F4N3O2S
Molecular Weight385.34 g/mol
Exact Mass385.05
IUPAC Nameethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3F)cs2)c1C(F)(F)F
InChIInChI=1S/C16H11F4N3O2S/c1-2-25-14(24)10-7-21-23(13(10)16(18,19)20)15-22-12(8-26-15)9-5-3-4-6-11(9)17/h3-8H,2H2,1H3
InChIKeyTXHRFMAJDMMYJQ-UHFFFAOYSA-N
XLogP4.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 1472845) is ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccccc3F)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is TXHRFMAJDMMYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O2S/c1-2-25-14(24)10-7-21-23(13(10)16(18,19)20)15-22-12(8-26-15)9-5-3-4-6-11(9)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 385.34 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 1472845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).