ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C14H13F3N4O4S — CID 118137313

IUPACethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)C(F)(F)F)nc1-2
InChIInChI=1S/C14H13F3N4O4S/c1-3-24-12(22)10-8-5-4-7-6-18-13(25-26(23)14(15,16)17)19-9(7)11(8)21(2)20-10/h6H,3-5H2,1-2H3
InChIKeyMQCQVAYYWNZIPB-UHFFFAOYSA-N
MW390.34 g/mol
LogP1.71
Rot. Bonds4

About ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 118137313) has the molecular formula C14H13F3N4O4S and a molecular weight of 390.34 g/mol. Its IUPAC name is ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID118137313
Molecular FormulaC14H13F3N4O4S
Molecular Weight390.34 g/mol
Exact Mass390.06
IUPAC Nameethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)C(F)(F)F)nc1-2
InChIInChI=1S/C14H13F3N4O4S/c1-3-24-12(22)10-8-5-4-7-6-18-13(25-26(23)14(15,16)17)19-9(7)11(8)21(2)20-10/h6H,3-5H2,1-2H3
InChIKeyMQCQVAYYWNZIPB-UHFFFAOYSA-N
XLogP1.71
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 118137313) is ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)C(F)(F)F)nc1-2.
What is the InChIKey of ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is MQCQVAYYWNZIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4S/c1-3-24-12(22)10-8-5-4-7-6-18-13(25-26(23)14(15,16)17)19-9(7)11(8)21(2)20-10/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 390.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 118137313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).