4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole

C12H12BrN3O3 — CID 83012468

IUPAC4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole
SMILESCC(C)Oc1cc(-n2cc(Br)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-8(2)19-12-5-10(3-4-11(12)16(17)18)15-7-9(13)6-14-15/h3-8H,1-2H3
InChIKeyLZUVVJIYNWFTKM-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.33
Rot. Bonds4

About 4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole

4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole (PubChem CID 83012468) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole
PubChem CID83012468
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole
SMILESCC(C)Oc1cc(-n2cc(Br)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-8(2)19-12-5-10(3-4-11(12)16(17)18)15-7-9(13)6-14-15/h3-8H,1-2H3
InChIKeyLZUVVJIYNWFTKM-UHFFFAOYSA-N
XLogP3.33
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.33
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-(4-nitro-3-propan-2-yloxyphenyl)pyrazole?
The IUPAC name of 4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole (CID 83012468) is 4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole?
The canonical SMILES for 4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole is CC(C)Oc1cc(-n2cc(Br)cn2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole?
The InChIKey is LZUVVJIYNWFTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-8(2)19-12-5-10(3-4-11(12)16(17)18)15-7-9(13)6-14-15/h3-8H,1-2H3.
What are the key properties of 4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole?
4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole has a molecular weight of 326.15 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole is sourced from PubChem (CID 83012468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).