N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide

C23H14ClFN4OS — CID 155531230

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

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 155531230) has the molecular formula C23H14ClFN4OS and a molecular weight of 448.91 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID155531230
Molecular FormulaC23H14ClFN4OS
Molecular Weight448.91 g/mol
Exact Mass448.06
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H14ClFN4OS/c24-15-8-11-19-20(12-15)31-23(26-19)27-22(30)18-13-29(17-4-2-1-3-5-17)28-21(18)14-6-9-16(25)10-7-14/h1-13H,(H,26,27,30)
InChIKeyQXCIEDZGQFZJML-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 N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide (CID 155531230) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is QXCIEDZGQFZJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN4OS/c24-15-8-11-19-20(12-15)31-23(26-19)27-22(30)18-13-29(17-4-2-1-3-5-17)28-21(18)14-6-9-16(25)10-7-14/h1-13H,(H,26,27,30).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-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 N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155531230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).