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

C23H15ClN4OS — CID 155518090

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H15ClN4OS/c24-16-11-12-19-20(13-16)30-23(25-19)26-22(29)18-14-28(17-9-5-2-6-10-17)27-21(18)15-7-3-1-4-8-15/h1-14H,(H,25,26,29)
InChIKeyPUGCWXBHZFBSAI-UHFFFAOYSA-N
MW430.92 g/mol
LogP6.05
Rot. Bonds4

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

N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 155518090) has the molecular formula C23H15ClN4OS and a molecular weight of 430.92 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
PubChem CID155518090
Molecular FormulaC23H15ClN4OS
Molecular Weight430.92 g/mol
Exact Mass430.07
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H15ClN4OS/c24-16-11-12-19-20(13-16)30-23(25-19)26-22(29)18-14-28(17-9-5-2-6-10-17)27-21(18)15-7-3-1-4-8-15/h1-14H,(H,25,26,29)
InChIKeyPUGCWXBHZFBSAI-UHFFFAOYSA-N
XLogP6.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 56.05
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)-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide (CID 155518090) is N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is PUGCWXBHZFBSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4OS/c24-16-11-12-19-20(13-16)30-23(25-19)26-22(29)18-14-28(17-9-5-2-6-10-17)27-21(18)15-7-3-1-4-8-15/h1-14H,(H,25,26,29).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 430.92 g/mol, XLogP of 6.05, 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)-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 155518090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).