dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate

C19H14N4O4S — CID 169388081

IUPACdimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc3snnc3c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H14N4O4S/c1-26-18(24)15-16(11-8-9-14-13(10-11)20-22-28-14)21-23(17(15)19(25)27-2)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeySCTYNBFKRZUTIC-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.12
Rot. Bonds4

About dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388081) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388081
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Namedimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc3snnc3c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H14N4O4S/c1-26-18(24)15-16(11-8-9-14-13(10-11)20-22-28-14)21-23(17(15)19(25)27-2)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeySCTYNBFKRZUTIC-UHFFFAOYSA-N
XLogP3.12
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 3-(3-carbamoyl-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389662
dimethyl 3-(2,3-dimethylindazol-6-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389581
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate
CID 169389750
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389616
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388081) is dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc3snnc3c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is SCTYNBFKRZUTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-26-18(24)15-16(11-8-9-14-13(10-11)20-22-28-14)21-23(17(15)19(25)27-2)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 394.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).