N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

C10H15N5O5 — CID 3104807

IUPACN-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C10H15N5O5/c1-3-4-5-11-8(16)6-13-7(2)9(14(17)18)10(12-13)15(19)20/h3-6H2,1-2H3,(H,11,16)
InChIKeySPROQOXYQNCXKC-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.92
Rot. Bonds7

About N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 3104807) has the molecular formula C10H15N5O5 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID3104807
Molecular FormulaC10H15N5O5
Molecular Weight285.26 g/mol
Exact Mass285.11
IUPAC NameN-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C10H15N5O5/c1-3-4-5-11-8(16)6-13-7(2)9(14(17)18)10(12-13)15(19)20/h3-6H2,1-2H3,(H,11,16)
InChIKeySPROQOXYQNCXKC-UHFFFAOYSA-N
XLogP0.92
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.92
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 N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 3104807) is N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is CCCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C.
What is the InChIKey of N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is SPROQOXYQNCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O5/c1-3-4-5-11-8(16)6-13-7(2)9(14(17)18)10(12-13)15(19)20/h3-6H2,1-2H3,(H,11,16).
What are the key properties of N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 285.26 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3104807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).