ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate

C27H20ClN3O2S — CID 118727554

IUPACethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClN3O2S/c1-2-33-27(32)25-24(19-13-15-20(28)16-14-19)29-26(34-25)22-17-31(21-11-7-4-8-12-21)30-23(22)18-9-5-3-6-10-18/h3-17H,2H2,1H3
InChIKeyOVZHFKPZTOTJAU-UHFFFAOYSA-N
MW486.00 g/mol
LogP7.16
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate

ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate (PubChem CID 118727554) has the molecular formula C27H20ClN3O2S and a molecular weight of 486.00 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
PubChem CID118727554
Molecular FormulaC27H20ClN3O2S
Molecular Weight486.00 g/mol
Exact Mass485.10
IUPAC Nameethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClN3O2S/c1-2-33-27(32)25-24(19-13-15-20(28)16-14-19)29-26(34-25)22-17-31(21-11-7-4-8-12-21)30-23(22)18-9-5-3-6-10-18/h3-17H,2H2,1H3
InChIKeyOVZHFKPZTOTJAU-UHFFFAOYSA-N
XLogP7.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.00
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 753856
Ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
CID 90643515
Ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
CID 90643518
Ethyl 4-(4-chlorophenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole-5-carboxylate
CID 118709538
Ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-thiazole-5-carboxylate
CID 46881027
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727551
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 118727552
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 118727553
Ethyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727555
Ethyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727557
Ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727558
Ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727559

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate (CID 118727554) is ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is OVZHFKPZTOTJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2S/c1-2-33-27(32)25-24(19-13-15-20(28)16-14-19)29-26(34-25)22-17-31(21-11-7-4-8-12-21)30-23(22)18-9-5-3-6-10-18/h3-17H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate?
ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 486.00 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118727554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).