N-(1-methylpyrazol-3-yl)-4-nitrobenzamide

C11H10N4O3 — CID 4865106

IUPACN-(1-methylpyrazol-3-yl)-4-nitrobenzamide
SMILESCn1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H10N4O3/c1-14-7-6-10(13-14)12-11(16)8-2-4-9(5-3-8)15(17)18/h2-7H,1H3,(H,12,13,16)
InChIKeyACWSWBDLXQFIMG-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.58
Rot. Bonds3

About N-(1-methylpyrazol-3-yl)-4-nitrobenzamide

N-(1-methylpyrazol-3-yl)-4-nitrobenzamide (PubChem CID 4865106) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-4-nitrobenzamide
PubChem CID4865106
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC NameN-(1-methylpyrazol-3-yl)-4-nitrobenzamide
SMILESCn1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H10N4O3/c1-14-7-6-10(13-14)12-11(16)8-2-4-9(5-3-8)15(17)18/h2-7H,1H3,(H,12,13,16)
InChIKeyACWSWBDLXQFIMG-UHFFFAOYSA-N
XLogP1.58
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-4-nitrobenzamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-4-nitrobenzamide (CID 4865106) is N-(1-methylpyrazol-3-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-4-nitrobenzamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-4-nitrobenzamide is Cn1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-4-nitrobenzamide?
The InChIKey is ACWSWBDLXQFIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-14-7-6-10(13-14)12-11(16)8-2-4-9(5-3-8)15(17)18/h2-7H,1H3,(H,12,13,16).
What are the key properties of N-(1-methylpyrazol-3-yl)-4-nitrobenzamide?
N-(1-methylpyrazol-3-yl)-4-nitrobenzamide has a molecular weight of 246.23 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 4865106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).