1-(5-methylthiophen-2-yl)-4-nitropyrazole

C8H7N3O2S — CID 132572984

IUPAC1-(5-methylthiophen-2-yl)-4-nitropyrazole
SMILESCc1ccc(-n2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C8H7N3O2S/c1-6-2-3-8(14-6)10-5-7(4-9-10)11(12)13/h2-5H,1H3
InChIKeyVFFKRCRXFAHRRX-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.15
Rot. Bonds2

About 1-(5-methylthiophen-2-yl)-4-nitropyrazole

1-(5-methylthiophen-2-yl)-4-nitropyrazole (PubChem CID 132572984) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-4-nitropyrazole
PubChem CID132572984
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name1-(5-methylthiophen-2-yl)-4-nitropyrazole
SMILESCc1ccc(-n2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C8H7N3O2S/c1-6-2-3-8(14-6)10-5-7(4-9-10)11(12)13/h2-5H,1H3
InChIKeyVFFKRCRXFAHRRX-UHFFFAOYSA-N
XLogP2.15
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.15
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 1-(5-methylthiophen-2-yl)-4-nitropyrazole?
The IUPAC name of 1-(5-methylthiophen-2-yl)-4-nitropyrazole (CID 132572984) is 1-(5-methylthiophen-2-yl)-4-nitropyrazole.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-4-nitropyrazole?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-4-nitropyrazole is Cc1ccc(-n2cc([N+](=O)[O-])cn2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-4-nitropyrazole?
The InChIKey is VFFKRCRXFAHRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-6-2-3-8(14-6)10-5-7(4-9-10)11(12)13/h2-5H,1H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-4-nitropyrazole?
1-(5-methylthiophen-2-yl)-4-nitropyrazole has a molecular weight of 209.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-4-nitropyrazole is sourced from PubChem (CID 132572984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).