2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate

C11H8F3N3O4S — CID 71889736

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H8F3N3O4S/c12-11(13,14)9-6(4-15-16-9)1-2-21-10(18)7-3-8(17(19)20)22-5-7/h3-5H,1-2H2,(H,15,16)
InChIKeyNOTIWKXNBJTMIB-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.80
Rot. Bonds5

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate (PubChem CID 71889736) has the molecular formula C11H8F3N3O4S and a molecular weight of 335.26 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate
PubChem CID71889736
Molecular FormulaC11H8F3N3O4S
Molecular Weight335.26 g/mol
Exact Mass335.02
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H8F3N3O4S/c12-11(13,14)9-6(4-15-16-9)1-2-21-10(18)7-3-8(17(19)20)22-5-7/h3-5H,1-2H2,(H,15,16)
InChIKeyNOTIWKXNBJTMIB-UHFFFAOYSA-N
XLogP2.80
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate (CID 71889736) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate is O=C(OCCc1cn[nH]c1C(F)(F)F)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate?
The InChIKey is NOTIWKXNBJTMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O4S/c12-11(13,14)9-6(4-15-16-9)1-2-21-10(18)7-3-8(17(19)20)22-5-7/h3-5H,1-2H2,(H,15,16).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate has a molecular weight of 335.26 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 71889736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).