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

C13H14N4O3 — CID 1259173

IUPACN-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccccc1
InChIInChI=1S/C13H14N4O3/c1-10-7-12(17(19)20)15-16(10)9-13(18)14-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,14,18)
InChIKeyZMHFMQQTIRFOHJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.42
Rot. Bonds5

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

N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 1259173) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID1259173
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccccc1
InChIInChI=1S/C13H14N4O3/c1-10-7-12(17(19)20)15-16(10)9-13(18)14-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,14,18)
InChIKeyZMHFMQQTIRFOHJ-UHFFFAOYSA-N
XLogP1.42
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.42
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

CID 671670
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CID 841686
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CID 1506733
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CID 749085
CID 749085
CID 1251996
CID 1251996
CID 1259154
CID 1259154
CID 2235553
CID 2235553
CID 2235753
CID 2235753
CID 2861112
CID 2861112
CID 16003819
CID 16003819
CID 653962
CID 653962
CID 4555387
CID 4555387

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 1259173) is N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is ZMHFMQQTIRFOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-10-7-12(17(19)20)15-16(10)9-13(18)14-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,14,18).
What are the key properties of N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 274.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1259173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).