tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate

C23H19F2N3O3S — CID 121461777

IUPACtert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-n2[nH]c(-c3ccc(F)c(F)c3)c(-c3ccccc3)c2=O)n1
InChIInChI=1S/C23H19F2N3O3S/c1-23(2,3)31-21(30)17-12-32-22(26-17)28-20(29)18(13-7-5-4-6-8-13)19(27-28)14-9-10-15(24)16(25)11-14/h4-12,27H,1-3H3
InChIKeyPKTABQQYLSULNK-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate

tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 121461777) has the molecular formula C23H19F2N3O3S and a molecular weight of 455.49 g/mol. Its IUPAC name is tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID121461777
Molecular FormulaC23H19F2N3O3S
Molecular Weight455.49 g/mol
Exact Mass455.11
IUPAC Nametert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-n2[nH]c(-c3ccc(F)c(F)c3)c(-c3ccccc3)c2=O)n1
InChIInChI=1S/C23H19F2N3O3S/c1-23(2,3)31-21(30)17-12-32-22(26-17)28-20(29)18(13-7-5-4-6-8-13)19(27-28)14-9-10-15(24)16(25)11-14/h4-12,27H,1-3H3
InChIKeyPKTABQQYLSULNK-UHFFFAOYSA-N
XLogP5.19
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 156568461
2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179271
2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
CID 121461619
2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461845
2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121457583
tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 18922586
methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
CID 142488292
2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide
CID 121457779
ethyl 2-[3-(3,4-difluorophenyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate
CID 121457708
2-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 156568345
2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid
CID 142488271
tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 168577943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate (CID 121461777) is tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1csc(-n2[nH]c(-c3ccc(F)c(F)c3)c(-c3ccccc3)c2=O)n1.
What is the InChIKey of tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is PKTABQQYLSULNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3S/c1-23(2,3)31-21(30)17-12-32-22(26-17)28-20(29)18(13-7-5-4-6-8-13)19(27-28)14-9-10-15(24)16(25)11-14/h4-12,27H,1-3H3.
What are the key properties of tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121461777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).