3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine

C12H20N4O2 — CID 113346535

IUPAC3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCC2(CC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-4-9-10(16(17)18)11(15(3)14-9)13-8-12(5-2)6-7-12/h13H,4-8H2,1-3H3
InChIKeyRFXAGCCCDFIOJR-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.49
Rot. Bonds6

About 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine

3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine (PubChem CID 113346535) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine
PubChem CID113346535
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCC2(CC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-4-9-10(16(17)18)11(15(3)14-9)13-8-12(5-2)6-7-12/h13H,4-8H2,1-3H3
InChIKeyRFXAGCCCDFIOJR-UHFFFAOYSA-N
XLogP2.49
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.49
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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Related Compounds

1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445571
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
N-[(1-ethylcyclopropyl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 103736751
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 105419128
N-cyclopropyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66014763
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
CID 66013959
3-ethyl-1-methyl-4-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyrazol-5-amine
CID 79362830
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine (CID 113346535) is 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NCC2(CC)CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is RFXAGCCCDFIOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-9-10(16(17)18)11(15(3)14-9)13-8-12(5-2)6-7-12/h13H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine?
3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 252.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 113346535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).