1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole

C8H6N8O9 — CID 122380420

IUPAC1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole
SMILESO=[N+]([O-])c1cn(COCn2cc([N+](=O)[O-])c([N+](=O)[O-])n2)nc1[N+](=O)[O-]
InChIInChI=1S/C8H6N8O9/c17-13(18)5-1-11(9-7(5)15(21)22)3-25-4-12-2-6(14(19)20)8(10-12)16(23)24/h1-2H,3-4H2
InChIKeyNXPGHOCMQPZVGE-UHFFFAOYSA-N
MW358.18 g/mol
LogP0.34
Rot. Bonds8

About 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole

1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole (PubChem CID 122380420) has the molecular formula C8H6N8O9 and a molecular weight of 358.18 g/mol. Its IUPAC name is 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole.

Molecular Properties

Compound Name1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole
PubChem CID122380420
Molecular FormulaC8H6N8O9
Molecular Weight358.18 g/mol
Exact Mass358.03
IUPAC Name1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole
SMILESO=[N+]([O-])c1cn(COCn2cc([N+](=O)[O-])c([N+](=O)[O-])n2)nc1[N+](=O)[O-]
InChIInChI=1S/C8H6N8O9/c17-13(18)5-1-11(9-7(5)15(21)22)3-25-4-12-2-6(14(19)20)8(10-12)16(23)24/h1-2H,3-4H2
InChIKeyNXPGHOCMQPZVGE-UHFFFAOYSA-N
XLogP0.34
TPSA217.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.18
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
2-[[3-[(2R)-butan-2-yl]oxy-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 172513760
1-ethyl-3-methoxy-4-nitropyrazole
CID 163333241
methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714
bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate
CID 57294857
1-ethyl-4-nitropyrazole-3-carbaldehyde
CID 126544083
1-ethyl-4-iodo-3-nitropyrazole
CID 86207958
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-nitropyrazole-3-carboxamide
CID 138695018

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole?
The IUPAC name of 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole (CID 122380420) is 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole.
What is the SMILES notation for 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole?
The canonical SMILES for 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole is O=[N+]([O-])c1cn(COCn2cc([N+](=O)[O-])c([N+](=O)[O-])n2)nc1[N+](=O)[O-].
What is the InChIKey of 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole?
The InChIKey is NXPGHOCMQPZVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N8O9/c17-13(18)5-1-11(9-7(5)15(21)22)3-25-4-12-2-6(14(19)20)8(10-12)16(23)24/h1-2H,3-4H2.
What are the key properties of 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole?
1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole has a molecular weight of 358.18 g/mol, XLogP of 0.34, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole is sourced from PubChem (CID 122380420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).