N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide

C23H16N4OS — CID 2118565

IUPACN-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C23H16N4OS/c28-22(25-23-24-18-13-7-8-14-21(18)29-23)20-15-19(16-9-3-1-4-10-16)26-27(20)17-11-5-2-6-12-17/h1-15H,(H,24,25,28)
InChIKeyOPSROGXNWRESPK-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.40
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide

N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide (PubChem CID 2118565) has the molecular formula C23H16N4OS and a molecular weight of 396.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
PubChem CID2118565
Molecular FormulaC23H16N4OS
Molecular Weight396.48 g/mol
Exact Mass396.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C23H16N4OS/c28-22(25-23-24-18-13-7-8-14-21(18)29-23)20-15-19(16-9-3-1-4-10-16)26-27(20)17-11-5-2-6-12-17/h1-15H,(H,24,25,28)
InChIKeyOPSROGXNWRESPK-UHFFFAOYSA-N
XLogP5.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide (CID 2118565) is N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide is O=C(Nc1nc2ccccc2s1)c1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide?
The InChIKey is OPSROGXNWRESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4OS/c28-22(25-23-24-18-13-7-8-14-21(18)29-23)20-15-19(16-9-3-1-4-10-16)26-27(20)17-11-5-2-6-12-17/h1-15H,(H,24,25,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide has a molecular weight of 396.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide is sourced from PubChem (CID 2118565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).