N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide

C12H11ClN4O3 — CID 2818784

IUPACN-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide
SMILESCc1nn(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C12H11ClN4O3/c1-7-10(13)11(16(2)15-7)14-12(18)8-3-5-9(6-4-8)17(19)20/h3-6H,1-2H3,(H,14,18)
InChIKeyWRVGNXJTZAJSTB-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.54
Rot. Bonds3

About N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide

N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide (PubChem CID 2818784) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide
PubChem CID2818784
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC NameN-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide
SMILESCc1nn(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C12H11ClN4O3/c1-7-10(13)11(16(2)15-7)14-12(18)8-3-5-9(6-4-8)17(19)20/h3-6H,1-2H3,(H,14,18)
InChIKeyWRVGNXJTZAJSTB-UHFFFAOYSA-N
XLogP2.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide
CID 11610682
4-chloro-N-(4-chloro-1,3-dimethylpyrazol-5-yl)benzamide
CID 2818783
N-(1-methyl-1H-pyrazol-3-yl)-4-nitrobenzamide
CID 4865106
Benzamide, N-(1,3-dimethyl-1H-pyrazol-5-yl)-
CID 2818761
N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-4-nitrobenzamide
CID 325627
4-nitro-N-(1-(2-chlorophenyl)-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 11524566
4-(dimethylamino)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 136636844
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2310884
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 2320452
N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-nitrobenzamide
CID 2818765
2-chloro-N-(4-chloro-1,3-dimethylpyrazol-5-yl)benzamide
CID 2818782
N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-fluorobenzenecarboxamide
CID 5122660

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide?
The IUPAC name of N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide (CID 2818784) is N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide?
The canonical SMILES for N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide is Cc1nn(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide?
The InChIKey is WRVGNXJTZAJSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7-10(13)11(16(2)15-7)14-12(18)8-3-5-9(6-4-8)17(19)20/h3-6H,1-2H3,(H,14,18).
What are the key properties of N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide?
N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide has a molecular weight of 294.70 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 2818784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).