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

C12H9ClN4OS — CID 749848

IUPACN-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C12H9ClN4OS/c1-17-6-7(13)10(16-17)11(18)15-12-14-8-4-2-3-5-9(8)19-12/h2-6H,1H3,(H,14,15,18)
InChIKeyHYALETWBHGSDOP-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.94
Rot. Bonds2

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

N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide (PubChem CID 749848) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide
PubChem CID749848
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C12H9ClN4OS/c1-17-6-7(13)10(16-17)11(18)15-12-14-8-4-2-3-5-9(8)19-12/h2-6H,1H3,(H,14,15,18)
InChIKeyHYALETWBHGSDOP-UHFFFAOYSA-N
XLogP2.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2369356
N-(6-chloro-1,3-benzothiazol-2-yl)-1,5-dimethyl-3-pyrazolecarboxamide
CID 2738514
4-chloro-N-{6-nitro-1,3-benzothiazol-2-yl}-1-methyl-1H-pyrazole-3-carboxamide
CID 741250
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
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(methylsulfanyl)pyrimidine-4-carboxamide
CID 2981674
5-chloro-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-2-(propan-2-ylsulfanyl)pyrimidine-4-carboxamide
CID 16014266
5-chloro-2-(ethylsulfanyl)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]pyrimidine-4-carboxamide
CID 16013121
1-ethyl-N-(4-(pyridin-2-yl)thiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 42111589
N-(1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 4592878
N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-2-pyrrolecarboxamide
CID 49852540
5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide
CID 1257428

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide (CID 749848) is N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide?
The InChIKey is HYALETWBHGSDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c1-17-6-7(13)10(16-17)11(18)15-12-14-8-4-2-3-5-9(8)19-12/h2-6H,1H3,(H,14,15,18).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-chloro-1-methylpyrazole-3-carboxamide has a molecular weight of 292.75 g/mol, XLogP of 2.94, 2 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)-4-chloro-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 749848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).