4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

C17H18N6O3S — CID 8777740

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)s1
InChIInChI=1S/C17H18N6O3S/c1-4-14-19-20-17(27-14)18-16(24)13-7-5-12(6-8-13)9-22-11(3)15(23(25)26)10(2)21-22/h5-8H,4,9H2,1-3H3,(H,18,20,24)
InChIKeyLHLGBLBXDOGMLW-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.12
Rot. Bonds6

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 8777740) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID8777740
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)s1
InChIInChI=1S/C17H18N6O3S/c1-4-14-19-20-17(27-14)18-16(24)13-7-5-12(6-8-13)9-22-11(3)15(23(25)26)10(2)21-22/h5-8H,4,9H2,1-3H3,(H,18,20,24)
InChIKeyLHLGBLBXDOGMLW-UHFFFAOYSA-N
XLogP3.12
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 46520354
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19283781

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (CID 8777740) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is CCc1nnc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)s1.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LHLGBLBXDOGMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-4-14-19-20-17(27-14)18-16(24)13-7-5-12(6-8-13)9-22-11(3)15(23(25)26)10(2)21-22/h5-8H,4,9H2,1-3H3,(H,18,20,24).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 386.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 8777740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).