3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole

C12H17N3O4 — CID 118270118

IUPAC3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole
SMILESCCC1CC2(CC2)OC(c2n[nH]c(C)c2[N+](=O)[O-])O1
InChIInChI=1S/C12H17N3O4/c1-3-8-6-12(4-5-12)19-11(18-8)9-10(15(16)17)7(2)13-14-9/h8,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyZSRBJUASLXEQCU-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.37
Rot. Bonds3

About 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole

3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole (PubChem CID 118270118) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole
PubChem CID118270118
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole
SMILESCCC1CC2(CC2)OC(c2n[nH]c(C)c2[N+](=O)[O-])O1
InChIInChI=1S/C12H17N3O4/c1-3-8-6-12(4-5-12)19-11(18-8)9-10(15(16)17)7(2)13-14-9/h8,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyZSRBJUASLXEQCU-UHFFFAOYSA-N
XLogP2.37
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole?
The IUPAC name of 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole (CID 118270118) is 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole.
What is the SMILES notation for 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole?
The canonical SMILES for 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole is CCC1CC2(CC2)OC(c2n[nH]c(C)c2[N+](=O)[O-])O1.
What is the InChIKey of 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole?
The InChIKey is ZSRBJUASLXEQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-8-6-12(4-5-12)19-11(18-8)9-10(15(16)17)7(2)13-14-9/h8,11H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole?
3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole has a molecular weight of 267.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-4,6-dioxaspiro[2.5]octan-5-yl)-5-methyl-4-nitro-1H-pyrazole is sourced from PubChem (CID 118270118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).