N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine

C11H12N4O2 — CID 4318318

IUPACN-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine
SMILESCNc1c([N+](=O)[O-])cnn1-c1ccc(C)cc1
InChIInChI=1S/C11H12N4O2/c1-8-3-5-9(6-4-8)14-11(12-2)10(7-13-14)15(16)17/h3-7,12H,1-2H3
InChIKeyLBICDZLPOYIPOY-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.13
Rot. Bonds3

About N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine

N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine (PubChem CID 4318318) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine
PubChem CID4318318
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine
SMILESCNc1c([N+](=O)[O-])cnn1-c1ccc(C)cc1
InChIInChI=1S/C11H12N4O2/c1-8-3-5-9(6-4-8)14-11(12-2)10(7-13-14)15(16)17/h3-7,12H,1-2H3
InChIKeyLBICDZLPOYIPOY-UHFFFAOYSA-N
XLogP2.13
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.13
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-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine?
The IUPAC name of N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine (CID 4318318) is N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine?
The canonical SMILES for N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine is CNc1c([N+](=O)[O-])cnn1-c1ccc(C)cc1.
What is the InChIKey of N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine?
The InChIKey is LBICDZLPOYIPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8-3-5-9(6-4-8)14-11(12-2)10(7-13-14)15(16)17/h3-7,12H,1-2H3.
What are the key properties of N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine?
N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine has a molecular weight of 232.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 4318318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).