4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine

C13H22N4O2 — CID 112682286

IUPAC4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine
SMILESCC1(C)CC(n2ncc([N+](=O)[O-])c2N)CC(C)(C)C1
InChIInChI=1S/C13H22N4O2/c1-12(2)5-9(6-13(3,4)8-12)16-11(14)10(7-15-16)17(18)19/h7,9H,5-6,8,14H2,1-4H3
InChIKeyUPGVLFWSXDPDLT-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.15
Rot. Bonds2

About 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine

4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine (PubChem CID 112682286) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine
PubChem CID112682286
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine
SMILESCC1(C)CC(n2ncc([N+](=O)[O-])c2N)CC(C)(C)C1
InChIInChI=1S/C13H22N4O2/c1-12(2)5-9(6-13(3,4)8-12)16-11(14)10(7-15-16)17(18)19/h7,9H,5-6,8,14H2,1-4H3
InChIKeyUPGVLFWSXDPDLT-UHFFFAOYSA-N
XLogP3.15
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.15
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 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine?
The IUPAC name of 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine (CID 112682286) is 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine.
What is the SMILES notation for 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine?
The canonical SMILES for 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine is CC1(C)CC(n2ncc([N+](=O)[O-])c2N)CC(C)(C)C1.
What is the InChIKey of 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine?
The InChIKey is UPGVLFWSXDPDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-12(2)5-9(6-13(3,4)8-12)16-11(14)10(7-15-16)17(18)19/h7,9H,5-6,8,14H2,1-4H3.
What are the key properties of 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine?
4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine has a molecular weight of 266.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine is sourced from PubChem (CID 112682286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).