tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole

C17H21N9O12 — CID 161463044

IUPACtris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole
SMILESC.Cc1cc([N+](=O)[O-])n(C)n1.Cc1cc([N+](=O)[O-])nn1C.O=C=O.O=C=O.O=C=O.O=[N+]([O-])c1ccn[nH]1
InChIInChI=1S/2C5H7N3O2.C3H3N3O2.3CO2.CH4/c1-4-3-5(8(9)10)6-7(4)2;1-4-3-5(8(9)10)7(2)6-4;7-6(8)3-1-2-4-5-3;3*2-1-3;/h2*3H,1-2H3;1-2H,(H,4,5);;;;1H4
InChIKeyWCBLPCPPVOZTCG-UHFFFAOYSA-N
MW543.41 g/mol
LogP0.48
Rot. Bonds3

About tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole

tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole (PubChem CID 161463044) has the molecular formula C17H21N9O12 and a molecular weight of 543.41 g/mol. Its IUPAC name is tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole.

Molecular Properties

Compound Nametris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole
PubChem CID161463044
Molecular FormulaC17H21N9O12
Molecular Weight543.41 g/mol
Exact Mass543.13
IUPAC Nametris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole
SMILESC.Cc1cc([N+](=O)[O-])n(C)n1.Cc1cc([N+](=O)[O-])nn1C.O=C=O.O=C=O.O=C=O.O=[N+]([O-])c1ccn[nH]1
InChIInChI=1S/2C5H7N3O2.C3H3N3O2.3CO2.CH4/c1-4-3-5(8(9)10)6-7(4)2;1-4-3-5(8(9)10)7(2)6-4;7-6(8)3-1-2-4-5-3;3*2-1-3;/h2*3H,1-2H3;1-2H,(H,4,5);;;;1H4
InChIKeyWCBLPCPPVOZTCG-UHFFFAOYSA-N
XLogP0.48
TPSA296.16 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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

1,5-dimethyl-3-nitropyrazole;1,5-dimethylpyrazol-3-amine;3-methyl-5-nitro-1H-pyrazole
CID 161636065
2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
CID 163735878
2-methylpropane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
CID 163760183
methane;2-methylpropane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
CID 163863592

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole?
The IUPAC name of tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole (CID 161463044) is tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole.
What is the SMILES notation for tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole?
The canonical SMILES for tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole is C.Cc1cc([N+](=O)[O-])n(C)n1.Cc1cc([N+](=O)[O-])nn1C.O=C=O.O=C=O.O=C=O.O=[N+]([O-])c1ccn[nH]1.
What is the InChIKey of tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole?
The InChIKey is WCBLPCPPVOZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7N3O2.C3H3N3O2.3CO2.CH4/c1-4-3-5(8(9)10)6-7(4)2;1-4-3-5(8(9)10)7(2)6-4;7-6(8)3-1-2-4-5-3;3*2-1-3;/h2*3H,1-2H3;1-2H,(H,4,5);;;;1H4.
What are the key properties of tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole?
tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole has a molecular weight of 543.41 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole is sourced from PubChem (CID 161463044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).