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

C27H19ClFN3O2S — CID 118727565

IUPACethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C27H19ClFN3O2S/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
InChIKeyPIPKQMOFYGUNKR-UHFFFAOYSA-N
MW503.99 g/mol
LogP7.30
Rot. Bonds6

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

ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 118727565) has the molecular formula C27H19ClFN3O2S and a molecular weight of 503.99 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
PubChem CID118727565
Molecular FormulaC27H19ClFN3O2S
Molecular Weight503.99 g/mol
Exact Mass503.09
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C27H19ClFN3O2S/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
InChIKeyPIPKQMOFYGUNKR-UHFFFAOYSA-N
XLogP7.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate (CID 118727565) is ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is PIPKQMOFYGUNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O2S/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 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 503.99 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118727565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).