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3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide

C23H14ClFN4OS — CID 155563637

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClFN4OS/c24-15-8-6-14(7-9-15)21-18(13-29(28-21)17-4-2-1-3-5-17)22(30)27-23-26-19-11-10-16(25)12-20(19)31-23/h1-13H,(H,26,27,30)
InChIKeyUKGBKCFHDNJRLB-UHFFFAOYSA-N
MW448.91 g/mol
LogP6.19
Rot. Bonds4

About 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide

3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 155563637) has the molecular formula C23H14ClFN4OS and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID155563637
Molecular FormulaC23H14ClFN4OS
Molecular Weight448.91 g/mol
Exact Mass448.06
IUPAC Name3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClFN4OS/c24-15-8-6-14(7-9-15)21-18(13-29(28-21)17-4-2-1-3-5-17)22(30)27-23-26-19-11-10-16(25)12-20(19)31-23/h1-13H,(H,26,27,30)
InChIKeyUKGBKCFHDNJRLB-UHFFFAOYSA-N
XLogP6.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide (CID 155563637) is 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is UKGBKCFHDNJRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN4OS/c24-15-8-6-14(7-9-15)21-18(13-29(28-21)17-4-2-1-3-5-17)22(30)27-23-26-19-11-10-16(25)12-20(19)31-23/h1-13H,(H,26,27,30).
What are the key properties of 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155563637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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