3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole

C11H13N3O2S — CID 154581442

IUPAC3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole
SMILESCc1cc(C)n(C(C[N+](=O)[O-])c2ccsc2)n1
InChIInChI=1S/C11H13N3O2S/c1-8-5-9(2)14(12-8)11(6-13(15)16)10-3-4-17-7-10/h3-5,7,11H,6H2,1-2H3
InChIKeyLMTTWQILFBAKSV-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.43
Rot. Bonds4

About 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole

3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole (PubChem CID 154581442) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole
PubChem CID154581442
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole
SMILESCc1cc(C)n(C(C[N+](=O)[O-])c2ccsc2)n1
InChIInChI=1S/C11H13N3O2S/c1-8-5-9(2)14(12-8)11(6-13(15)16)10-3-4-17-7-10/h3-5,7,11H,6H2,1-2H3
InChIKeyLMTTWQILFBAKSV-UHFFFAOYSA-N
XLogP2.43
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.43
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 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole (CID 154581442) is 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole is Cc1cc(C)n(C(C[N+](=O)[O-])c2ccsc2)n1.
What is the InChIKey of 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole?
The InChIKey is LMTTWQILFBAKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-8-5-9(2)14(12-8)11(6-13(15)16)10-3-4-17-7-10/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole?
3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole has a molecular weight of 251.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole is sourced from PubChem (CID 154581442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).