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

C12H20N4O2 — CID 43533043

IUPAC1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2CCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-8-4-6-10(7-5-8)13-12-11(16(17)18)9(2)14-15(12)3/h8,10,13H,4-7H2,1-3H3
InChIKeyRFTVWXXSQYQHAH-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.63
Rot. Bonds3

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

1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine (PubChem CID 43533043) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
PubChem CID43533043
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2CCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-8-4-6-10(7-5-8)13-12-11(16(17)18)9(2)14-15(12)3/h8,10,13H,4-7H2,1-3H3
InChIKeyRFTVWXXSQYQHAH-UHFFFAOYSA-N
XLogP2.63
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.63
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-(4-methylcyclohexyl)-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine (CID 43533043) is 1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine is Cc1nn(C)c(NC2CCC(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine?
The InChIKey is RFTVWXXSQYQHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8-4-6-10(7-5-8)13-12-11(16(17)18)9(2)14-15(12)3/h8,10,13H,4-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine?
1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine has a molecular weight of 252.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 43533043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).