3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole

C10H13N7O7 — CID 157442244

IUPAC3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole
SMILESCCOc1cc([N+](=O)[O-])n(C)n1.Cn1nc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O3.C4H4N4O4/c1-3-12-5-4-6(9(10)11)8(2)7-5;1-6-4(8(11)12)2-3(5-6)7(9)10/h4H,3H2,1-2H3;2H,1H3
InChIKeyBRUPEBURBLMIRR-UHFFFAOYSA-N
MW343.26 g/mol
LogP0.96
Rot. Bonds5

About 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole

3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole (PubChem CID 157442244) has the molecular formula C10H13N7O7 and a molecular weight of 343.26 g/mol. Its IUPAC name is 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole.

Molecular Properties

Compound Name3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole
PubChem CID157442244
Molecular FormulaC10H13N7O7
Molecular Weight343.26 g/mol
Exact Mass343.09
IUPAC Name3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole
SMILESCCOc1cc([N+](=O)[O-])n(C)n1.Cn1nc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O3.C4H4N4O4/c1-3-12-5-4-6(9(10)11)8(2)7-5;1-6-4(8(11)12)2-3(5-6)7(9)10/h4H,3H2,1-2H3;2H,1H3
InChIKeyBRUPEBURBLMIRR-UHFFFAOYSA-N
XLogP0.96
TPSA174.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.26
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-3-nitropyrazol-5-amine
CID 14614016
1-(1-methyl-5-nitropyrazol-3-yl)ethanone
CID 82412966
5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole
CID 71833040
2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
CID 50896684
3-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680360
1-ethyl-3-nitropyrazol-5-amine
CID 146680468
ethyl 1-ethyl-3-nitropyrazole-5-carboxylate
CID 119056313
4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine
CID 172581414
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
N-[(1-methyl-3-nitropyrazol-5-yl)methyl]cyclopropanamine
CID 122171512
3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
CID 146680362
1-butyl-3-nitropyrazol-5-amine
CID 154881784

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole?
The IUPAC name of 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole (CID 157442244) is 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole.
What is the SMILES notation for 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole?
The canonical SMILES for 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole is CCOc1cc([N+](=O)[O-])n(C)n1.Cn1nc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole?
The InChIKey is BRUPEBURBLMIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3.C4H4N4O4/c1-3-12-5-4-6(9(10)11)8(2)7-5;1-6-4(8(11)12)2-3(5-6)7(9)10/h4H,3H2,1-2H3;2H,1H3.
What are the key properties of 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole?
3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole has a molecular weight of 343.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole is sourced from PubChem (CID 157442244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).