2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide

C11H18N4O3 — CID 82702635

IUPAC2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide
SMILESCCc1nn(C(CC)C(N)=O)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-4-7-10(15(17)18)8(5-2)14(13-7)9(6-3)11(12)16/h9H,4-6H2,1-3H3,(H2,12,16)
InChIKeyJOANCSUXDDPHAM-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.35
Rot. Bonds6

About 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide

2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 82702635) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound Name2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID82702635
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide
SMILESCCc1nn(C(CC)C(N)=O)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-4-7-10(15(17)18)8(5-2)14(13-7)9(6-3)11(12)16/h9H,4-6H2,1-3H3,(H2,12,16)
InChIKeyJOANCSUXDDPHAM-UHFFFAOYSA-N
XLogP1.35
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.35
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 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide (CID 82702635) is 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide is CCc1nn(C(CC)C(N)=O)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is JOANCSUXDDPHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-7-10(15(17)18)8(5-2)14(13-7)9(6-3)11(12)16/h9H,4-6H2,1-3H3,(H2,12,16).
What are the key properties of 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide?
2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 254.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 82702635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).