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

C27H19F2N3O2S — CID 118727561

IUPACethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C27H19F2N3O2S/c1-2-34-27(33)25-24(18-10-14-20(29)15-11-18)30-26(35-25)22-16-32(21-6-4-3-5-7-21)31-23(22)17-8-12-19(28)13-9-17/h3-16H,2H2,1H3
InChIKeyKZECHOAHDFEKRE-UHFFFAOYSA-N
MW487.53 g/mol
LogP6.78
Rot. Bonds6

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

ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 118727561) has the molecular formula C27H19F2N3O2S and a molecular weight of 487.53 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID118727561
Molecular FormulaC27H19F2N3O2S
Molecular Weight487.53 g/mol
Exact Mass487.12
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C27H19F2N3O2S/c1-2-34-27(33)25-24(18-10-14-20(29)15-11-18)30-26(35-25)22-16-32(21-6-4-3-5-7-21)31-23(22)17-8-12-19(28)13-9-17/h3-16H,2H2,1H3
InChIKeyKZECHOAHDFEKRE-UHFFFAOYSA-N
XLogP6.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate (CID 118727561) is ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is KZECHOAHDFEKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O2S/c1-2-34-27(33)25-24(18-10-14-20(29)15-11-18)30-26(35-25)22-16-32(21-6-4-3-5-7-21)31-23(22)17-8-12-19(28)13-9-17/h3-16H,2H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118727561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).