1-methyl-4-(5-nitrothiophen-2-yl)pyrazole

C8H7N3O2S — CID 12619272

IUPAC1-methyl-4-(5-nitrothiophen-2-yl)pyrazole
SMILESCn1cc(-c2ccc([N+](=O)[O-])s2)cn1
InChIInChI=1S/C8H7N3O2S/c1-10-5-6(4-9-10)7-2-3-8(14-7)11(12)13/h2-5H,1H3
InChIKeyUMSUJMQDZVNNMJ-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.06
Rot. Bonds2

About 1-methyl-4-(5-nitrothiophen-2-yl)pyrazole

1-methyl-4-(5-nitrothiophen-2-yl)pyrazole (PubChem CID 12619272) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 1-methyl-4-(5-nitrothiophen-2-yl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(5-nitrothiophen-2-yl)pyrazole
PubChem CID12619272
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name1-methyl-4-(5-nitrothiophen-2-yl)pyrazole
SMILESCn1cc(-c2ccc([N+](=O)[O-])s2)cn1
InChIInChI=1S/C8H7N3O2S/c1-10-5-6(4-9-10)7-2-3-8(14-7)11(12)13/h2-5H,1H3
InChIKeyUMSUJMQDZVNNMJ-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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-methyl-4-(5-nitrothiophen-2-yl)pyrazole?
The IUPAC name of 1-methyl-4-(5-nitrothiophen-2-yl)pyrazole (CID 12619272) is 1-methyl-4-(5-nitrothiophen-2-yl)pyrazole.
What is the SMILES notation for 1-methyl-4-(5-nitrothiophen-2-yl)pyrazole?
The canonical SMILES for 1-methyl-4-(5-nitrothiophen-2-yl)pyrazole is Cn1cc(-c2ccc([N+](=O)[O-])s2)cn1.
What is the InChIKey of 1-methyl-4-(5-nitrothiophen-2-yl)pyrazole?
The InChIKey is UMSUJMQDZVNNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-10-5-6(4-9-10)7-2-3-8(14-7)11(12)13/h2-5H,1H3.
What are the key properties of 1-methyl-4-(5-nitrothiophen-2-yl)pyrazole?
1-methyl-4-(5-nitrothiophen-2-yl)pyrazole has a molecular weight of 209.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-nitrothiophen-2-yl)pyrazole is sourced from PubChem (CID 12619272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).