ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate

C15H13F4N3O2S — CID 155028274

IUPACethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nn2c1NC(F)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C15H13F4N3O2S/c1-3-24-13(23)10-11-20-14(16,15(17,18)19)8-6-4-5-7-9(8)22(11)21-12(10)25-2/h4-7,20H,3H2,1-2H3
InChIKeyDFORUKUYJCFCIV-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.88
Rot. Bonds3

About ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 155028274) has the molecular formula C15H13F4N3O2S and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID155028274
Molecular FormulaC15H13F4N3O2S
Molecular Weight375.35 g/mol
Exact Mass375.07
IUPAC Nameethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nn2c1NC(F)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C15H13F4N3O2S/c1-3-24-13(23)10-11-20-14(16,15(17,18)19)8-6-4-5-7-9(8)22(11)21-12(10)25-2/h4-7,20H,3H2,1-2H3
InChIKeyDFORUKUYJCFCIV-UHFFFAOYSA-N
XLogP3.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate (CID 155028274) is ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate is CCOC(=O)c1c(SC)nn2c1NC(F)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is DFORUKUYJCFCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O2S/c1-3-24-13(23)10-11-20-14(16,15(17,18)19)8-6-4-5-7-9(8)22(11)21-12(10)25-2/h4-7,20H,3H2,1-2H3.
What are the key properties of ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 155028274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).