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

C27H21N3O2S — CID 118727551

IUPACethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H21N3O2S/c1-2-32-27(31)25-24(20-14-8-4-9-15-20)28-26(33-25)22-18-30(21-16-10-5-11-17-21)29-23(22)19-12-6-3-7-13-19/h3-18H,2H2,1H3
InChIKeyHRDDLQVSNKYKNS-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.51
Rot. Bonds6

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

ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 118727551) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID118727551
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Nameethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H21N3O2S/c1-2-32-27(31)25-24(20-14-8-4-9-15-20)28-26(33-25)22-18-30(21-16-10-5-11-17-21)29-23(22)19-12-6-3-7-13-19/h3-18H,2H2,1H3
InChIKeyHRDDLQVSNKYKNS-UHFFFAOYSA-N
XLogP6.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate (CID 118727551) is ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is HRDDLQVSNKYKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-2-32-27(31)25-24(20-14-8-4-9-15-20)28-26(33-25)22-18-30(21-16-10-5-11-17-21)29-23(22)19-12-6-3-7-13-19/h3-18H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118727551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).