3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine

C12H13BrN4O3 — CID 66012912

IUPAC3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1Oc1cncc(Br)c1
InChIInChI=1S/C12H13BrN4O3/c1-3-4-16-12(11(17(18)19)8(2)15-16)20-10-5-9(13)6-14-7-10/h5-7H,3-4H2,1-2H3
InChIKeyCMSFVGYHODMCTQ-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.46
Rot. Bonds5

About 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine

3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine (PubChem CID 66012912) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine.

Molecular Properties

Compound Name3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine
PubChem CID66012912
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1Oc1cncc(Br)c1
InChIInChI=1S/C12H13BrN4O3/c1-3-4-16-12(11(17(18)19)8(2)15-16)20-10-5-9(13)6-14-7-10/h5-7H,3-4H2,1-2H3
InChIKeyCMSFVGYHODMCTQ-UHFFFAOYSA-N
XLogP3.46
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine?
The IUPAC name of 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine (CID 66012912) is 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine.
What is the SMILES notation for 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine?
The canonical SMILES for 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine is CCCn1nc(C)c([N+](=O)[O-])c1Oc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine?
The InChIKey is CMSFVGYHODMCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c1-3-4-16-12(11(17(18)19)8(2)15-16)20-10-5-9(13)6-14-7-10/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine?
3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine has a molecular weight of 341.17 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine is sourced from PubChem (CID 66012912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).