4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole

C10H14BrN3O3 — CID 116523200

IUPAC4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole
SMILESCC1(C)CCC(Cn2cc(Br)c([N+](=O)[O-])n2)O1
InChIInChI=1S/C10H14BrN3O3/c1-10(2)4-3-7(17-10)5-13-6-8(11)9(12-13)14(15)16/h6-7H,3-5H2,1-2H3
InChIKeyZFSRGRRYMOLNRZ-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.51
Rot. Bonds3

About 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole

4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole (PubChem CID 116523200) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole
PubChem CID116523200
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole
SMILESCC1(C)CCC(Cn2cc(Br)c([N+](=O)[O-])n2)O1
InChIInChI=1S/C10H14BrN3O3/c1-10(2)4-3-7(17-10)5-13-6-8(11)9(12-13)14(15)16/h6-7H,3-5H2,1-2H3
InChIKeyZFSRGRRYMOLNRZ-UHFFFAOYSA-N
XLogP2.51
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.51
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-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole?
The IUPAC name of 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole (CID 116523200) is 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole is CC1(C)CCC(Cn2cc(Br)c([N+](=O)[O-])n2)O1.
What is the InChIKey of 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole?
The InChIKey is ZFSRGRRYMOLNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-10(2)4-3-7(17-10)5-13-6-8(11)9(12-13)14(15)16/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole?
4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole has a molecular weight of 304.14 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole is sourced from PubChem (CID 116523200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).