N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine

C12H20N4O2 — CID 66018276

IUPACN-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCCC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-3-4-10-11(16(17)18)12(15(2)14-10)13-8-7-9-5-6-9/h9,13H,3-8H2,1-2H3
InChIKeyMAXYIMZRMDSBLJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.49
Rot. Bonds7

About N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine

N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine (PubChem CID 66018276) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
PubChem CID66018276
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCCC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-3-4-10-11(16(17)18)12(15(2)14-10)13-8-7-9-5-6-9/h9,13H,3-8H2,1-2H3
InChIKeyMAXYIMZRMDSBLJ-UHFFFAOYSA-N
XLogP2.49
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
CID 104973568
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019608
1-methyl-4-nitro-N-[(E)-pent-3-enyl]-3-propylpyrazol-5-amine
CID 113465741
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine
CID 107413801
N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 83029449
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 106177696
3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine
CID 114794452
1-methyl-4-nitro-N-(piperidin-2-ylmethyl)-3-propylpyrazol-5-amine
CID 66017120

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine (CID 66018276) is N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine is CCCc1nn(C)c(NCCC2CC2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is MAXYIMZRMDSBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-4-10-11(16(17)18)12(15(2)14-10)13-8-7-9-5-6-9/h9,13H,3-8H2,1-2H3.
What are the key properties of N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 252.32 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 66018276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).