6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole

C45H49Cl2F4N11O5S — CID 159425507

IUPAC6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.Cc1nn(-c2nn(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C18H17FN4O2S.C15H14Cl2F3N3O3.C12H18N4/c1-4-5-22-13-7-12(11(19)6-14(13)25-9-16(22)24)20-17-23-10-18(2,3)8-15(23)21-26-17;1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-7-9(3)13-16(11(7)5)12-8(2)10(4)15(6)14-12/h1,6-7H,5,8-10H2,2-3H3;5-6,10,14H,3-4H2,1-2H3;1-6H3/b20-17-;;
InChIKeyLQHJJTJZJHVANC-RMBYUSIPSA-N
MW1002.92 g/mol
LogP7.65
Rot. Bonds9

About 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole

6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole (PubChem CID 159425507) has the molecular formula C45H49Cl2F4N11O5S and a molecular weight of 1002.92 g/mol. Its IUPAC name is 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole.

Molecular Properties

Compound Name6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole
PubChem CID159425507
Molecular FormulaC45H49Cl2F4N11O5S
Molecular Weight1002.92 g/mol
Exact Mass1001.30
IUPAC Name6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.Cc1nn(-c2nn(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C18H17FN4O2S.C15H14Cl2F3N3O3.C12H18N4/c1-4-5-22-13-7-12(11(19)6-14(13)25-9-16(22)24)20-17-23-10-18(2,3)8-15(23)21-26-17;1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-7-9(3)13-16(11(7)5)12-8(2)10(4)15(6)14-12/h1,6-7H,5,8-10H2,2-3H3;5-6,10,14H,3-4H2,1-2H3;1-6H3/b20-17-;;
InChIKeyLQHJJTJZJHVANC-RMBYUSIPSA-N
XLogP7.65
TPSA161.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.92
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole?
The IUPAC name of 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole (CID 159425507) is 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole.
What is the SMILES notation for 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole?
The canonical SMILES for 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole is C#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.Cc1nn(-c2nn(C)c(C)c2C)c(C)c1C.
What is the InChIKey of 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole?
The InChIKey is LQHJJTJZJHVANC-RMBYUSIPSA-N. The full InChI is InChI=1S/C18H17FN4O2S.C15H14Cl2F3N3O3.C12H18N4/c1-4-5-22-13-7-12(11(19)6-14(13)25-9-16(22)24)20-17-23-10-18(2,3)8-15(23)21-26-17;1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-7-9(3)13-16(11(7)5)12-8(2)10(4)15(6)14-12/h1,6-7H,5,8-10H2,2-3H3;5-6,10,14H,3-4H2,1-2H3;1-6H3/b20-17-;;.
What are the key properties of 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole?
6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole has a molecular weight of 1002.92 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;1,4,5-trimethyl-3-(3,4,5-trimethylpyrazol-1-yl)pyrazole is sourced from PubChem (CID 159425507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).