ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

C22H19N3O2S — CID 162644427

IUPACethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccc(-c4ccccc4)cc3)nc2C)[nH]n1
InChIInChI=1S/C22H19N3O2S/c1-3-27-22(26)19-13-18(24-25-19)20-14(2)23-21(28-20)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25)
InChIKeyBLUBDUXQWBOQRZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.35
Rot. Bonds5

About ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (PubChem CID 162644427) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
PubChem CID162644427
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Nameethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccc(-c4ccccc4)cc3)nc2C)[nH]n1
InChIInChI=1S/C22H19N3O2S/c1-3-27-22(26)19-13-18(24-25-19)20-14(2)23-21(28-20)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25)
InChIKeyBLUBDUXQWBOQRZ-UHFFFAOYSA-N
XLogP5.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (CID 162644427) is ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3ccc(-c4ccccc4)cc3)nc2C)[nH]n1.
What is the InChIKey of ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The InChIKey is BLUBDUXQWBOQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-3-27-22(26)19-13-18(24-25-19)20-14(2)23-21(28-20)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25).
What are the key properties of ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 162644427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).