4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole

C8H6N4O4S — CID 12619273

IUPAC4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole
SMILESCn1cc(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cn1
InChIInChI=1S/C8H6N4O4S/c1-10-4-5(3-9-10)8-6(11(13)14)2-7(17-8)12(15)16/h2-4H,1H3
InChIKeyCFJVCWACMPNRDL-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.97
Rot. Bonds3

About 4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole

4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole (PubChem CID 12619273) has the molecular formula C8H6N4O4S and a molecular weight of 254.23 g/mol. Its IUPAC name is 4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole
PubChem CID12619273
Molecular FormulaC8H6N4O4S
Molecular Weight254.23 g/mol
Exact Mass254.01
IUPAC Name4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole
SMILESCn1cc(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cn1
InChIInChI=1S/C8H6N4O4S/c1-10-4-5(3-9-10)8-6(11(13)14)2-7(17-8)12(15)16/h2-4H,1H3
InChIKeyCFJVCWACMPNRDL-UHFFFAOYSA-N
XLogP1.97
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole?
The IUPAC name of 4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole (CID 12619273) is 4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole.
What is the SMILES notation for 4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole?
The canonical SMILES for 4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole is Cn1cc(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole?
The InChIKey is CFJVCWACMPNRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4S/c1-10-4-5(3-9-10)8-6(11(13)14)2-7(17-8)12(15)16/h2-4H,1H3.
What are the key properties of 4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole?
4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole has a molecular weight of 254.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitrothiophen-2-yl)-1-methylpyrazole is sourced from PubChem (CID 12619273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).