3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole

C10H11N3O2S — CID 12778223

IUPAC3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])s2)c(C)c1C
InChIInChI=1S/C10H11N3O2S/c1-6-7(2)11-12(8(6)3)9-4-5-10(16-9)13(14)15/h4-5H,1-3H3
InChIKeyZEBRQAYEUSNILL-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.77
Rot. Bonds2

About 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole

3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole (PubChem CID 12778223) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole.

Molecular Properties

Compound Name3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole
PubChem CID12778223
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])s2)c(C)c1C
InChIInChI=1S/C10H11N3O2S/c1-6-7(2)11-12(8(6)3)9-4-5-10(16-9)13(14)15/h4-5H,1-3H3
InChIKeyZEBRQAYEUSNILL-UHFFFAOYSA-N
XLogP2.77
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.77
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 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole?
The IUPAC name of 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole (CID 12778223) is 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole.
What is the SMILES notation for 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole?
The canonical SMILES for 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole is Cc1nn(-c2ccc([N+](=O)[O-])s2)c(C)c1C.
What is the InChIKey of 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole?
The InChIKey is ZEBRQAYEUSNILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-6-7(2)11-12(8(6)3)9-4-5-10(16-9)13(14)15/h4-5H,1-3H3.
What are the key properties of 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole?
3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole has a molecular weight of 237.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-1-(5-nitrothiophen-2-yl)pyrazole is sourced from PubChem (CID 12778223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).