N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine

C12H20N4O2 — CID 103079965

IUPACN-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine
SMILESCCC1CCC(Nc2nn(C)cc2[N+](=O)[O-])C1C
InChIInChI=1S/C12H20N4O2/c1-4-9-5-6-10(8(9)2)13-12-11(16(17)18)7-15(3)14-12/h7-10H,4-6H2,1-3H3,(H,13,14)
InChIKeyBEOWKDGSPKOYMD-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.56
Rot. Bonds4

About N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine

N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine (PubChem CID 103079965) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine.

Molecular Properties

Compound NameN-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine
PubChem CID103079965
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine
SMILESCCC1CCC(Nc2nn(C)cc2[N+](=O)[O-])C1C
InChIInChI=1S/C12H20N4O2/c1-4-9-5-6-10(8(9)2)13-12-11(16(17)18)7-15(3)14-12/h7-10H,4-6H2,1-3H3,(H,13,14)
InChIKeyBEOWKDGSPKOYMD-UHFFFAOYSA-N
XLogP2.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.56
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-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine?
The IUPAC name of N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine (CID 103079965) is N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine.
What is the SMILES notation for N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine?
The canonical SMILES for N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine is CCC1CCC(Nc2nn(C)cc2[N+](=O)[O-])C1C.
What is the InChIKey of N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine?
The InChIKey is BEOWKDGSPKOYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-9-5-6-10(8(9)2)13-12-11(16(17)18)7-15(3)14-12/h7-10H,4-6H2,1-3H3,(H,13,14).
What are the key properties of N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine?
N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine has a molecular weight of 252.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine is sourced from PubChem (CID 103079965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).