3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide

C19H14F2N4O2S — CID 86948039

IUPAC3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3cn(C)nc3-c3ccc(F)cc3F)nc12
InChIInChI=1S/C19H14F2N4O2S/c1-25-9-12(16(24-25)11-7-6-10(20)8-13(11)21)18(26)23-19-22-17-14(27-2)4-3-5-15(17)28-19/h3-9H,1-2H3,(H,22,23,26)
InChIKeyNEMAOELVNBNHJE-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.24
Rot. Bonds4

About 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide

3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 86948039) has the molecular formula C19H14F2N4O2S and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
PubChem CID86948039
Molecular FormulaC19H14F2N4O2S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Name3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3cn(C)nc3-c3ccc(F)cc3F)nc12
InChIInChI=1S/C19H14F2N4O2S/c1-25-9-12(16(24-25)11-7-6-10(20)8-13(11)21)18(26)23-19-22-17-14(27-2)4-3-5-15(17)28-19/h3-9H,1-2H3,(H,22,23,26)
InChIKeyNEMAOELVNBNHJE-UHFFFAOYSA-N
XLogP4.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-difluorophenyl)-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 86948216
3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 86948044
3-(2,4-difluorophenyl)-1-methyl-N-naphthalen-2-ylpyrazole-4-carboxamide
CID 86947975
2-(3-fluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 51185209
methyl 2-[(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952140
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 43989583
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 24586156
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 7193198
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 867640
ethyl N-[4-[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]carbamate
CID 86948177
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365
3-(2,4-difluorophenyl)-1-methyl-N-(3-quinolin-8-yloxypropyl)pyrazole-4-carboxamide
CID 86949236

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide (CID 86948039) is 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide is COc1cccc2sc(NC(=O)c3cn(C)nc3-c3ccc(F)cc3F)nc12.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is NEMAOELVNBNHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S/c1-25-9-12(16(24-25)11-7-6-10(20)8-13(11)21)18(26)23-19-22-17-14(27-2)4-3-5-15(17)28-19/h3-9H,1-2H3,(H,22,23,26).
What are the key properties of 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide?
3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 400.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86948039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).