1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane

C12H17BrN4O2S — CID 171573697

IUPAC1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCCCCC1
InChIInChI=1S/C12H17BrN4O2S/c13-11-10(17(18)19)12(15-5-3-1-2-4-6-15)16(14-11)9-7-20-8-9/h9H,1-8H2
InChIKeyXPJYBIQQRRWBCY-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.22
Rot. Bonds3

About 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane

1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane (PubChem CID 171573697) has the molecular formula C12H17BrN4O2S and a molecular weight of 361.27 g/mol. Its IUPAC name is 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane.

Molecular Properties

Compound Name1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane
PubChem CID171573697
Molecular FormulaC12H17BrN4O2S
Molecular Weight361.27 g/mol
Exact Mass360.03
IUPAC Name1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCCCCC1
InChIInChI=1S/C12H17BrN4O2S/c13-11-10(17(18)19)12(15-5-3-1-2-4-6-15)16(14-11)9-7-20-8-9/h9H,1-8H2
InChIKeyXPJYBIQQRRWBCY-UHFFFAOYSA-N
XLogP3.22
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.22
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 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane?
The IUPAC name of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane (CID 171573697) is 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane.
What is the SMILES notation for 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane?
The canonical SMILES for 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane is O=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCCCCC1.
What is the InChIKey of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane?
The InChIKey is XPJYBIQQRRWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2S/c13-11-10(17(18)19)12(15-5-3-1-2-4-6-15)16(14-11)9-7-20-8-9/h9H,1-8H2.
What are the key properties of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane?
1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane has a molecular weight of 361.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane is sourced from PubChem (CID 171573697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).