N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C13H13N5O6 — CID 2172504

IUPACN-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O6/c1-8-3-12(18(22)23)15-16(8)7-13(19)14-9-4-10(17(20)21)6-11(5-9)24-2/h3-6H,7H2,1-2H3,(H,14,19)
InChIKeyHTRMKNAROISKAM-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.66
Rot. Bonds6

About N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 2172504) has the molecular formula C13H13N5O6 and a molecular weight of 335.28 g/mol. Its IUPAC name is N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID2172504
Molecular FormulaC13H13N5O6
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC NameN-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O6/c1-8-3-12(18(22)23)15-16(8)7-13(19)14-9-4-10(17(20)21)6-11(5-9)24-2/h3-6H,7H2,1-2H3,(H,14,19)
InChIKeyHTRMKNAROISKAM-UHFFFAOYSA-N
XLogP1.66
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 2172504) is N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is COc1cc(NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is HTRMKNAROISKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O6/c1-8-3-12(18(22)23)15-16(8)7-13(19)14-9-4-10(17(20)21)6-11(5-9)24-2/h3-6H,7H2,1-2H3,(H,14,19).
What are the key properties of N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 335.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 2172504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).