N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide

C16H17ClN4OS — CID 26251593

IUPACN-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H17ClN4OS/c1-9(2)8-21-14(17)13(10(3)20-21)15(22)19-16-18-11-6-4-5-7-12(11)23-16/h4-7,9H,8H2,1-3H3,(H,18,19,22)
InChIKeyHXBZJAPCFGZSLF-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.36
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide

N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 26251593) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID26251593
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H17ClN4OS/c1-9(2)8-21-14(17)13(10(3)20-21)15(22)19-16-18-11-6-4-5-7-12(11)23-16/h4-7,9H,8H2,1-3H3,(H,18,19,22)
InChIKeyHXBZJAPCFGZSLF-UHFFFAOYSA-N
XLogP4.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid benzothiazol-2-ylamide
CID 749848
N-(6-chloro-1,3-benzothiazol-2-yl)-1,5-dimethyl-3-pyrazolecarboxamide
CID 2738514
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 741252
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 741253
3-(5-chlorothiophen-2-yl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 1287682
5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide
CID 3205842
3,5-dimethyl-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 4783714
1-(3-chlorophenyl)-5-ethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 32002691
N-(6-chloro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 155518090
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 155518300
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 155531230
3-(4-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 155563637

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide (CID 26251593) is N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide is Cc1nn(CC(C)C)c(Cl)c1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is HXBZJAPCFGZSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c1-9(2)8-21-14(17)13(10(3)20-21)15(22)19-16-18-11-6-4-5-7-12(11)23-16/h4-7,9H,8H2,1-3H3,(H,18,19,22).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 348.86 g/mol, XLogP of 4.36, 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)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 26251593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).