N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide

C22H14BrN5OS — CID 1288360

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C22H14BrN5OS/c23-15-8-9-18-19(11-15)30-22(25-18)26-21(29)17-13-28(16-6-2-1-3-7-16)27-20(17)14-5-4-10-24-12-14/h1-13H,(H,25,26,29)
InChIKeyLQFYRFJNLHLRSR-UHFFFAOYSA-N
MW476.36 g/mol
LogP5.56
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide (PubChem CID 1288360) has the molecular formula C22H14BrN5OS and a molecular weight of 476.36 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
PubChem CID1288360
Molecular FormulaC22H14BrN5OS
Molecular Weight476.36 g/mol
Exact Mass475.01
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C22H14BrN5OS/c23-15-8-9-18-19(11-15)30-22(25-18)26-21(29)17-13-28(16-6-2-1-3-7-16)27-20(17)14-5-4-10-24-12-14/h1-13H,(H,25,26,29)
InChIKeyLQFYRFJNLHLRSR-UHFFFAOYSA-N
XLogP5.56
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide (CID 1288360) is N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide is O=C(Nc1nc2ccc(Br)cc2s1)c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The InChIKey is LQFYRFJNLHLRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN5OS/c23-15-8-9-18-19(11-15)30-22(25-18)26-21(29)17-13-28(16-6-2-1-3-7-16)27-20(17)14-5-4-10-24-12-14/h1-13H,(H,25,26,29).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide has a molecular weight of 476.36 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide is sourced from PubChem (CID 1288360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).