1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine

C8H8N10O9 — CID 122380424

IUPAC1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine
SMILESNc1c([N+](=O)[O-])nn(COCn2nc([N+](=O)[O-])c(N)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H8N10O9/c9-3-5(15(19)20)11-13(7(3)17(23)24)1-27-2-14-8(18(25)26)4(10)6(12-14)16(21)22/h1-2,9-10H2
InChIKeyWSCOXIKTQPBDRQ-UHFFFAOYSA-N
MW388.21 g/mol
LogP-0.49
Rot. Bonds8

About 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine

1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine (PubChem CID 122380424) has the molecular formula C8H8N10O9 and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine.

Molecular Properties

Compound Name1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine
PubChem CID122380424
Molecular FormulaC8H8N10O9
Molecular Weight388.21 g/mol
Exact Mass388.05
IUPAC Name1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine
SMILESNc1c([N+](=O)[O-])nn(COCn2nc([N+](=O)[O-])c(N)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H8N10O9/c9-3-5(15(19)20)11-13(7(3)17(23)24)1-27-2-14-8(18(25)26)4(10)6(12-14)16(21)22/h1-2,9-10H2
InChIKeyWSCOXIKTQPBDRQ-UHFFFAOYSA-N
XLogP-0.49
TPSA269.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine?
The IUPAC name of 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine (CID 122380424) is 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine.
What is the SMILES notation for 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine?
The canonical SMILES for 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine is Nc1c([N+](=O)[O-])nn(COCn2nc([N+](=O)[O-])c(N)c2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine?
The InChIKey is WSCOXIKTQPBDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N10O9/c9-3-5(15(19)20)11-13(7(3)17(23)24)1-27-2-14-8(18(25)26)4(10)6(12-14)16(21)22/h1-2,9-10H2.
What are the key properties of 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine?
1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine has a molecular weight of 388.21 g/mol, XLogP of -0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine is sourced from PubChem (CID 122380424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).