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

C28H22ClN3O3S — CID 118727558

IUPACethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClN3O3S/c1-3-35-28(33)26-25(19-9-13-20(29)14-10-19)30-27(36-26)23-17-32(21-7-5-4-6-8-21)31-24(23)18-11-15-22(34-2)16-12-18/h4-17H,3H2,1-2H3
InChIKeyBHOKNSORLAOHHJ-UHFFFAOYSA-N
MW516.02 g/mol
LogP7.17
Rot. Bonds7

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

ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 118727558) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID118727558
Molecular FormulaC28H22ClN3O3S
Molecular Weight516.02 g/mol
Exact Mass515.11
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClN3O3S/c1-3-35-28(33)26-25(19-9-13-20(29)14-10-19)30-27(36-26)23-17-32(21-7-5-4-6-8-21)31-24(23)18-11-15-22(34-2)16-12-18/h4-17H,3H2,1-2H3
InChIKeyBHOKNSORLAOHHJ-UHFFFAOYSA-N
XLogP7.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate (CID 118727558) is ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is BHOKNSORLAOHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c1-3-35-28(33)26-25(19-9-13-20(29)14-10-19)30-27(36-26)23-17-32(21-7-5-4-6-8-21)31-24(23)18-11-15-22(34-2)16-12-18/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 516.02 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118727558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).