1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine

C9H14N4O3 — CID 103079711

IUPAC1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NC2CCOCC2)n1
InChIInChI=1S/C9H14N4O3/c1-12-6-8(13(14)15)9(11-12)10-7-2-4-16-5-3-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyDNXIGOGJYVDQTQ-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.92
Rot. Bonds3

About 1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine

1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine (PubChem CID 103079711) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine
PubChem CID103079711
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NC2CCOCC2)n1
InChIInChI=1S/C9H14N4O3/c1-12-6-8(13(14)15)9(11-12)10-7-2-4-16-5-3-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyDNXIGOGJYVDQTQ-UHFFFAOYSA-N
XLogP0.92
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.92
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

1-methyl-N-(3-methylcyclohexyl)-4-nitropyrazol-3-amine
CID 103079684
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103079671
1-ethyl-N-(1-methyl-4-nitropyrazol-3-yl)piperidin-3-amine
CID 103079772
N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079965
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697
1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine
CID 170589931
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 103080086
1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine
CID 103080025
N-(1-cyclopropylpropan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079936
1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine
CID 66019537
1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine
CID 103079678

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine (CID 103079711) is 1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NC2CCOCC2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine?
The InChIKey is DNXIGOGJYVDQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-12-6-8(13(14)15)9(11-12)10-7-2-4-16-5-3-7/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine?
1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine has a molecular weight of 226.24 g/mol, XLogP of 0.92, 3 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)pyrazol-3-amine is sourced from PubChem (CID 103079711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).