4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole

C11H16ClN3O3 — CID 114623704

IUPAC4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole
SMILESCC1(C)CC(n2cc(Cl)c([N+](=O)[O-])n2)C(C)(C)O1
InChIInChI=1S/C11H16ClN3O3/c1-10(2)5-8(11(3,4)18-10)14-6-7(12)9(13-14)15(16)17/h6,8H,5H2,1-4H3
InChIKeyVJTQBTBPXYATKQ-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.96
Rot. Bonds2

About 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole

4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole (PubChem CID 114623704) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole
PubChem CID114623704
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole
SMILESCC1(C)CC(n2cc(Cl)c([N+](=O)[O-])n2)C(C)(C)O1
InChIInChI=1S/C11H16ClN3O3/c1-10(2)5-8(11(3,4)18-10)14-6-7(12)9(13-14)15(16)17/h6,8H,5H2,1-4H3
InChIKeyVJTQBTBPXYATKQ-UHFFFAOYSA-N
XLogP2.96
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.96
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole?
The IUPAC name of 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole (CID 114623704) is 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole.
What is the SMILES notation for 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole?
The canonical SMILES for 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole is CC1(C)CC(n2cc(Cl)c([N+](=O)[O-])n2)C(C)(C)O1.
What is the InChIKey of 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole?
The InChIKey is VJTQBTBPXYATKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-10(2)5-8(11(3,4)18-10)14-6-7(12)9(13-14)15(16)17/h6,8H,5H2,1-4H3.
What are the key properties of 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole?
4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole has a molecular weight of 273.72 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole is sourced from PubChem (CID 114623704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).