N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide

C15H15N5O3S — CID 84598291

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C15H15N5O3S/c1-3-19-14(13(20(22)23)9(2)18-19)15(21)16-8-12-17-10-6-4-5-7-11(10)24-12/h4-7H,3,8H2,1-2H3,(H,16,21)
InChIKeyLSZRYVLKUKPLCO-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.66
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 84598291) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
PubChem CID84598291
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C15H15N5O3S/c1-3-19-14(13(20(22)23)9(2)18-19)15(21)16-8-12-17-10-6-4-5-7-11(10)24-12/h4-7H,3,8H2,1-2H3,(H,16,21)
InChIKeyLSZRYVLKUKPLCO-UHFFFAOYSA-N
XLogP2.66
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.66
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

N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide
CID 18110543
N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide
CID 18110615
N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 11637801
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
N-(1,3-benzothiazol-2-ylmethyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 38135979
N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 18110635
N-(1,3-benzothiazol-2-ylmethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38285036
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylbenzamide
CID 31100846
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 60954775
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trimethylfuran-3-carboxamide
CID 38284719
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 38283926

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide (CID 84598291) is N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide is CCn1nc(C)c([N+](=O)[O-])c1C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is LSZRYVLKUKPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-3-19-14(13(20(22)23)9(2)18-19)15(21)16-8-12-17-10-6-4-5-7-11(10)24-12/h4-7H,3,8H2,1-2H3,(H,16,21).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 84598291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).