methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate

C19H17ClF3N3O6S — CID 155028473

IUPACmethyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate
SMILESCOC(=O)CC1(C(=O)OC)Nc2c(S(C)=O)c(C(C)=O)nn2-c2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=1S/C19H17ClF3N3O6S/c1-8(27)13-15(33(4)30)16-24-18(17(29)32-3,7-12(28)31-2)10-5-9(19(21,22)23)6-11(20)14(10)26(16)25-13/h5-6,24H,7H2,1-4H3
InChIKeyQTNZGDFTYPACRZ-UHFFFAOYSA-N
MW507.87 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate

methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate (PubChem CID 155028473) has the molecular formula C19H17ClF3N3O6S and a molecular weight of 507.87 g/mol. Its IUPAC name is methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate
PubChem CID155028473
Molecular FormulaC19H17ClF3N3O6S
Molecular Weight507.87 g/mol
Exact Mass507.05
IUPAC Namemethyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate
SMILESCOC(=O)CC1(C(=O)OC)Nc2c(S(C)=O)c(C(C)=O)nn2-c2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=1S/C19H17ClF3N3O6S/c1-8(27)13-15(33(4)30)16-24-18(17(29)32-3,7-12(28)31-2)10-5-9(19(21,22)23)6-11(20)14(10)26(16)25-13/h5-6,24H,7H2,1-4H3
InChIKeyQTNZGDFTYPACRZ-UHFFFAOYSA-N
XLogP2.84
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.87
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028453
1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone
CID 10961506
2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile
CID 161231655
9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028459
N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide
CID 70032996
5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide
CID 10298328
N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide
CID 154042357
N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide
CID 54431617
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide
CID 135696656
9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
CID 161170927
N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide
CID 70031415
N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide
CID 153275835

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate?
The IUPAC name of methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate (CID 155028473) is methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate.
What is the SMILES notation for methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate?
The canonical SMILES for methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate is COC(=O)CC1(C(=O)OC)Nc2c(S(C)=O)c(C(C)=O)nn2-c2c(Cl)cc(C(F)(F)F)cc21.
What is the InChIKey of methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate?
The InChIKey is QTNZGDFTYPACRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O6S/c1-8(27)13-15(33(4)30)16-24-18(17(29)32-3,7-12(28)31-2)10-5-9(19(21,22)23)6-11(20)14(10)26(16)25-13/h5-6,24H,7H2,1-4H3.
What are the key properties of methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate?
methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate has a molecular weight of 507.87 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate is sourced from PubChem (CID 155028473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).