ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate

C27H29F3N8O8S — CID 158818862

IUPACethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(=O)[nH]c1-2.CCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)C(F)(F)F)nc1-2.O
InChIInChI=1S/C14H13F3N4O4S.C13H14N4O3.H2O/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;1-3-20-12(18)10-8-5-4-7-6-14-13(19)15-9(7)11(8)17(2)16-10;/h6H,3-5H2,1-2H3;6H,3-5H2,1-2H3,(H,14,15,19);1H2
InChIKeySGOXZZOJLVDEMW-UHFFFAOYSA-N
MW682.64 g/mol
LogP1.34
Rot. Bonds6

About ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate

ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate (PubChem CID 158818862) has the molecular formula C27H29F3N8O8S and a molecular weight of 682.64 g/mol. Its IUPAC name is ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate.

Molecular Properties

Compound Nameethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate
PubChem CID158818862
Molecular FormulaC27H29F3N8O8S
Molecular Weight682.64 g/mol
Exact Mass682.18
IUPAC Nameethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(=O)[nH]c1-2.CCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)C(F)(F)F)nc1-2.O
InChIInChI=1S/C14H13F3N4O4S.C13H14N4O3.H2O/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;1-3-20-12(18)10-8-5-4-7-6-14-13(19)15-9(7)11(8)17(2)16-10;/h6H,3-5H2,1-2H3;6H,3-5H2,1-2H3,(H,14,15,19);1H2
InChIKeySGOXZZOJLVDEMW-UHFFFAOYSA-N
XLogP1.34
TPSA217.57 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.64
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate with MolForge

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Related Compounds

ethyl 8-anilino-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 44232942
ethyl 8-anilino-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate
CID 44235649
Ethyl 8-anilino-1,4-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 145991998
ethyl 8-amino-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 24993827
Ethyl 1-methyl-8-([(trifluoromethyl)sulfonyl]oxy}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 45141798
Ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 57444124
Ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 67975383
Ethyl 8-amino-1-(2-fluoroethyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 68668724
Ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68934687
Ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68937018
Ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 87535902
(2,2,2-Trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 88538343

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate?
The IUPAC name of ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate (CID 158818862) is ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate.
What is the SMILES notation for ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate?
The canonical SMILES for ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate is CCOC(=O)c1nn(C)c2c1CCc1cnc(=O)[nH]c1-2.CCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)C(F)(F)F)nc1-2.O.
What is the InChIKey of ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate?
The InChIKey is SGOXZZOJLVDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4S.C13H14N4O3.H2O/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;1-3-20-12(18)10-8-5-4-7-6-14-13(19)15-9(7)11(8)17(2)16-10;/h6H,3-5H2,1-2H3;6H,3-5H2,1-2H3,(H,14,15,19);1H2.
What are the key properties of ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate?
ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate has a molecular weight of 682.64 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfinyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;hydrate is sourced from PubChem (CID 158818862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).