5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid

C36H37FN4O5S — CID 67027740

IUPAC5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIInChI=1S/C20H17FO3S.C16H20N4O2/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h3-10H,11H2,1-2H3,(H,22,23);7-9,11H,5-6H2,1-4H3/b17-9-;
InChIKeyDZRDFPLFDVWZNZ-WPTDRQDKSA-N
MW656.78 g/mol
LogP6.43
Rot. Bonds6

About 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid

5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 67027740) has the molecular formula C36H37FN4O5S and a molecular weight of 656.78 g/mol. Its IUPAC name is 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID67027740
Molecular FormulaC36H37FN4O5S
Molecular Weight656.78 g/mol
Exact Mass656.25
IUPAC Name5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIInChI=1S/C20H17FO3S.C16H20N4O2/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h3-10H,11H2,1-2H3,(H,22,23);7-9,11H,5-6H2,1-4H3/b17-9-;
InChIKeyDZRDFPLFDVWZNZ-WPTDRQDKSA-N
XLogP6.43
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid (CID 67027740) is 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O.
What is the InChIKey of 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is DZRDFPLFDVWZNZ-WPTDRQDKSA-N. The full InChI is InChI=1S/C20H17FO3S.C16H20N4O2/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h3-10H,11H2,1-2H3,(H,22,23);7-9,11H,5-6H2,1-4H3/b17-9-;.
What are the key properties of 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 656.78 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 67027740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).