1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone

C10H6F3N3O3S — CID 115964205

IUPAC1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C10H6F3N3O3S/c1-5(17)7-4-6(16(18)19)9(20-7)15-3-2-8(14-15)10(11,12)13/h2-4H,1H3
InChIKeyDIRMASVMJOOUIM-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.06
Rot. Bonds3

About 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone

1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone (PubChem CID 115964205) has the molecular formula C10H6F3N3O3S and a molecular weight of 305.24 g/mol. Its IUPAC name is 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone
PubChem CID115964205
Molecular FormulaC10H6F3N3O3S
Molecular Weight305.24 g/mol
Exact Mass305.01
IUPAC Name1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C10H6F3N3O3S/c1-5(17)7-4-6(16(18)19)9(20-7)15-3-2-8(14-15)10(11,12)13/h2-4H,1H3
InChIKeyDIRMASVMJOOUIM-UHFFFAOYSA-N
XLogP3.06
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone (CID 115964205) is 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)s1.
What is the InChIKey of 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone?
The InChIKey is DIRMASVMJOOUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3S/c1-5(17)7-4-6(16(18)19)9(20-7)15-3-2-8(14-15)10(11,12)13/h2-4H,1H3.
What are the key properties of 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone?
1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone has a molecular weight of 305.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 115964205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).