(4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone

C8H9BrN4O3S — CID 135414031

IUPAC(4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1n[nH]c([N+](=O)[O-])c1Br)N1CCSCC1
InChIInChI=1S/C8H9BrN4O3S/c9-5-6(10-11-7(5)13(15)16)8(14)12-1-3-17-4-2-12/h1-4H2,(H,10,11)
InChIKeyVVPUIXBEKZYZDU-UHFFFAOYSA-N
MW321.16 g/mol
LogP1.27
Rot. Bonds2

About (4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone

(4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone (PubChem CID 135414031) has the molecular formula C8H9BrN4O3S and a molecular weight of 321.16 g/mol. Its IUPAC name is (4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone
PubChem CID135414031
Molecular FormulaC8H9BrN4O3S
Molecular Weight321.16 g/mol
Exact Mass319.96
IUPAC Name(4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1n[nH]c([N+](=O)[O-])c1Br)N1CCSCC1
InChIInChI=1S/C8H9BrN4O3S/c9-5-6(10-11-7(5)13(15)16)8(14)12-1-3-17-4-2-12/h1-4H2,(H,10,11)
InChIKeyVVPUIXBEKZYZDU-UHFFFAOYSA-N
XLogP1.27
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 51.27
H-Bond Donors ≤ 51
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-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone (CID 135414031) is (4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone is O=C(c1n[nH]c([N+](=O)[O-])c1Br)N1CCSCC1.
What is the InChIKey of (4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The InChIKey is VVPUIXBEKZYZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O3S/c9-5-6(10-11-7(5)13(15)16)8(14)12-1-3-17-4-2-12/h1-4H2,(H,10,11).
What are the key properties of (4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone?
(4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone has a molecular weight of 321.16 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 135414031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).