1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine

C12H20N4O3 — CID 66019537

IUPAC1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NC2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-8(2)10-11(16(17)18)12(15(3)14-10)13-9-4-6-19-7-5-9/h8-9,13H,4-7H2,1-3H3
InChIKeyKQRVGKHUXISGGJ-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.04
Rot. Bonds4

About 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine

1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine (PubChem CID 66019537) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine
PubChem CID66019537
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NC2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-8(2)10-11(16(17)18)12(15(3)14-10)13-9-4-6-19-7-5-9/h8-9,13H,4-7H2,1-3H3
InChIKeyKQRVGKHUXISGGJ-UHFFFAOYSA-N
XLogP2.04
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3,5-dimethylcyclohexyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019563
1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine
CID 66019157
N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine
CID 66017638
N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017620
N-cyclopropyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66014763
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine
CID 103079711
N-cyclopentyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66015162
1-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017426
N-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-amine
CID 115300788
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine?
The IUPAC name of 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine (CID 66019537) is 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine is CC(C)c1nn(C)c(NC2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine?
The InChIKey is KQRVGKHUXISGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)10-11(16(17)18)12(15(3)14-10)13-9-4-6-19-7-5-9/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine?
1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine has a molecular weight of 268.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 66019537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).