4-tert-butylsulfanyl-5-nitro-1H-pyrazole

C7H11N3O2S — CID 130719713

IUPAC4-tert-butylsulfanyl-5-nitro-1H-pyrazole
SMILESCC(C)(C)Sc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2S/c1-7(2,3)13-5-4-8-9-6(5)10(11)12/h4H,1-3H3,(H,8,9)
InChIKeyLPQXXHSLIYDWOZ-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.21
Rot. Bonds2

About 4-tert-butylsulfanyl-5-nitro-1H-pyrazole

4-tert-butylsulfanyl-5-nitro-1H-pyrazole (PubChem CID 130719713) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-5-nitro-1H-pyrazole.

Molecular Properties

Compound Name4-tert-butylsulfanyl-5-nitro-1H-pyrazole
PubChem CID130719713
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name4-tert-butylsulfanyl-5-nitro-1H-pyrazole
SMILESCC(C)(C)Sc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2S/c1-7(2,3)13-5-4-8-9-6(5)10(11)12/h4H,1-3H3,(H,8,9)
InChIKeyLPQXXHSLIYDWOZ-UHFFFAOYSA-N
XLogP2.21
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-tert-butylsulfanyl-5-nitro-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-5-nitro-1H-pyrazole?
The IUPAC name of 4-tert-butylsulfanyl-5-nitro-1H-pyrazole (CID 130719713) is 4-tert-butylsulfanyl-5-nitro-1H-pyrazole.
What is the SMILES notation for 4-tert-butylsulfanyl-5-nitro-1H-pyrazole?
The canonical SMILES for 4-tert-butylsulfanyl-5-nitro-1H-pyrazole is CC(C)(C)Sc1cn[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-tert-butylsulfanyl-5-nitro-1H-pyrazole?
The InChIKey is LPQXXHSLIYDWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-7(2,3)13-5-4-8-9-6(5)10(11)12/h4H,1-3H3,(H,8,9).
What are the key properties of 4-tert-butylsulfanyl-5-nitro-1H-pyrazole?
4-tert-butylsulfanyl-5-nitro-1H-pyrazole has a molecular weight of 201.25 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-5-nitro-1H-pyrazole is sourced from PubChem (CID 130719713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).