2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide

C13H18N6O3 — CID 2861035

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCn2ccnc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O3/c1-10-13(19(21)22)11(2)18(16-10)8-12(20)15-4-3-6-17-7-5-14-9-17/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,20)
InChIKeyBKGCGUHUACOOPK-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.81
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 2861035) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID2861035
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCn2ccnc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O3/c1-10-13(19(21)22)11(2)18(16-10)8-12(20)15-4-3-6-17-7-5-14-9-17/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,20)
InChIKeyBKGCGUHUACOOPK-UHFFFAOYSA-N
XLogP0.81
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide (CID 2861035) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide is Cc1nn(CC(=O)NCCCn2ccnc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is BKGCGUHUACOOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-10-13(19(21)22)11(2)18(16-10)8-12(20)15-4-3-6-17-7-5-14-9-17/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,20).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 306.33 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 2861035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).