N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine

C9H16N4O2 — CID 43554186

IUPACN-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCCC(C)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H16N4O2/c1-5-6(2)10-9-8(13(14)15)7(3)11-12(9)4/h6,10H,5H2,1-4H3
InChIKeyLGRQGWJDLPHWAR-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.85
Rot. Bonds4

About N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine

N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 43554186) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID43554186
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC NameN-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCCC(C)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H16N4O2/c1-5-6(2)10-9-8(13(14)15)7(3)11-12(9)4/h6,10H,5H2,1-4H3
InChIKeyLGRQGWJDLPHWAR-UHFFFAOYSA-N
XLogP1.85
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.85
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 N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine (CID 43554186) is N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine is CCC(C)Nc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is LGRQGWJDLPHWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-5-6(2)10-9-8(13(14)15)7(3)11-12(9)4/h6,10H,5H2,1-4H3.
What are the key properties of N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 212.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 43554186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).