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4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

C15H15BrN4OS — CID 56564360

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

IUPAC4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1cccc2sc(NC(=O)c3n[nH]c(C(C)C)c3Br)nc12
InChIInChI=1S/C15H15BrN4OS/c1-7(2)11-10(16)13(20-19-11)14(21)18-15-17-12-8(3)5-4-6-9(12)22-15/h4-7H,1-3H3,(H,19,20)(H,17,18,21)
InChIKeyILKAHNDZWUILOH-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.47
Rot. Bonds3

About 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56564360) has the molecular formula C15H15BrN4OS and a molecular weight of 379.28 g/mol. Its IUPAC name is 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56564360
Molecular FormulaC15H15BrN4OS
Molecular Weight379.28 g/mol
Exact Mass378.01
IUPAC Name4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1cccc2sc(NC(=O)c3n[nH]c(C(C)C)c3Br)nc12
InChIInChI=1S/C15H15BrN4OS/c1-7(2)11-10(16)13(20-19-11)14(21)18-15-17-12-8(3)5-4-6-9(12)22-15/h4-7H,1-3H3,(H,19,20)(H,17,18,21)
InChIKeyILKAHNDZWUILOH-UHFFFAOYSA-N
XLogP4.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56564360) is 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is Cc1cccc2sc(NC(=O)c3n[nH]c(C(C)C)c3Br)nc12.
What is the InChIKey of 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is ILKAHNDZWUILOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4OS/c1-7(2)11-10(16)13(20-19-11)14(21)18-15-17-12-8(3)5-4-6-9(12)22-15/h4-7H,1-3H3,(H,19,20)(H,17,18,21).
What are the key properties of 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 379.28 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56564360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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