4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide

C12H8ClN5O3S — CID 741250

IUPAC4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)n1
InChIInChI=1S/C12H8ClN5O3S/c1-17-5-7(13)10(16-17)11(19)15-12-14-8-3-2-6(18(20)21)4-9(8)22-12/h2-5H,1H3,(H,14,15,19)
InChIKeyDUWOQGLZJFBHPW-UHFFFAOYSA-N
MW337.75 g/mol
LogP2.84
Rot. Bonds3

About 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide

4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 741250) has the molecular formula C12H8ClN5O3S and a molecular weight of 337.75 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
PubChem CID741250
Molecular FormulaC12H8ClN5O3S
Molecular Weight337.75 g/mol
Exact Mass337.00
IUPAC Name4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)n1
InChIInChI=1S/C12H8ClN5O3S/c1-17-5-7(13)10(16-17)11(19)15-12-14-8-3-2-6(18(20)21)4-9(8)22-12/h2-5H,1H3,(H,14,15,19)
InChIKeyDUWOQGLZJFBHPW-UHFFFAOYSA-N
XLogP2.84
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
N-1,3-benzothiazol-2-yl-2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 1508883
N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 1256176
N-(2-Cyclohexaneamido-1,3-benzothiazol-6-YL)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 3119323
N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4917626
N-(1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 4592878
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 25284516
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 25284705
1-ethyl-N-(6-fluorobenzo[d]thiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 42138540

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (CID 741250) is 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)n1.
What is the InChIKey of 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is DUWOQGLZJFBHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O3S/c1-17-5-7(13)10(16-17)11(19)15-12-14-8-3-2-6(18(20)21)4-9(8)22-12/h2-5H,1H3,(H,14,15,19).
What are the key properties of 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 337.75 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 741250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).