4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine

C9H14N4O3 — CID 63741815

IUPAC4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
SMILESNc1c([N+](=O)[O-])cnn1CC1CCCOC1
InChIInChI=1S/C9H14N4O3/c10-9-8(13(14)15)4-11-12(9)5-7-2-1-3-16-6-7/h4,7H,1-3,5-6,10H2
InChIKeyGFKLRMXMHZVNOZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.80
Rot. Bonds3

About 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine

4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine (PubChem CID 63741815) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
PubChem CID63741815
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
SMILESNc1c([N+](=O)[O-])cnn1CC1CCCOC1
InChIInChI=1S/C9H14N4O3/c10-9-8(13(14)15)4-11-12(9)5-7-2-1-3-16-6-7/h4,7H,1-3,5-6,10H2
InChIKeyGFKLRMXMHZVNOZ-UHFFFAOYSA-N
XLogP0.80
TPSA96.21 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 ≤ 50.80
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

5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 118288854
5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 71743409
5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
CID 153281740
5-bromo-1-(oxan-3-ylmethyl)pyrazol-4-ol
CID 117232366
5-chloro-1-(oxan-3-ylmethyl)pyrazol-4-ol
CID 117232364
1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
CID 139947434
4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one
CID 137408109
5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole
CID 145427763
5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 62159364
5-chloro-4-cyclopentyloxy-1-(oxan-3-ylmethyl)pyrazole
CID 117232356
4-bromo-3-methyl-1-(oxan-3-ylmethyl)pyrazol-5-amine
CID 63741638
5-methyl-4-nitro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 83269750

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine?
The IUPAC name of 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine (CID 63741815) is 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine is Nc1c([N+](=O)[O-])cnn1CC1CCCOC1.
What is the InChIKey of 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine?
The InChIKey is GFKLRMXMHZVNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c10-9-8(13(14)15)4-11-12(9)5-7-2-1-3-16-6-7/h4,7H,1-3,5-6,10H2.
What are the key properties of 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine?
4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine has a molecular weight of 226.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 63741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).