1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine

C9H16N4O2 — CID 43533036

IUPAC1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-6(2)5-10-9-8(13(14)15)7(3)11-12(9)4/h6,10H,5H2,1-4H3
InChIKeyJVMXJBQJUVSQCF-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.70
Rot. Bonds4

About 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine

1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine (PubChem CID 43533036) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine
PubChem CID43533036
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-6(2)5-10-9-8(13(14)15)7(3)11-12(9)4/h6,10H,5H2,1-4H3
InChIKeyJVMXJBQJUVSQCF-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine (CID 43533036) is 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine is Cc1nn(C)c(NCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine?
The InChIKey is JVMXJBQJUVSQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-6(2)5-10-9-8(13(14)15)7(3)11-12(9)4/h6,10H,5H2,1-4H3.
What are the key properties of 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine?
1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine has a molecular weight of 212.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 43533036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).