4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane

C110H119BrCl4N12O21 — CID 160777111

IUPAC4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane
SMILESBrCc1ccn(C2CC2)n1.C.C.COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(CC(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C31H28ClN3O6.C27H30ClN3O5.C23H22ClN3O5.C20H22ClNO5.C7H9BrN2.2CH4/c1-18(36)24-10-7-21(32)14-25(24)26-16-30(38)34(17-29(26)41-2)27(15-22-11-12-35(33-22)23-8-9-23)28(37)13-19-3-5-20(6-4-19)31(39)40;1-16(32)20-9-6-17(28)12-21(20)22-14-25(33)30(15-24(22)35-5)23(26(34)36-27(2,3)4)13-18-10-11-31(29-18)19-7-8-19;1-13(28)17-6-3-14(24)9-18(17)19-11-22(29)26(12-21(19)32-2)20(23(30)31)10-15-7-8-27(25-15)16-4-5-16;1-12(23)14-7-6-13(21)8-15(14)16-9-18(24)22(10-17(16)26-5)11-19(25)27-20(2,3)4;8-5-6-3-4-10(9-6)7-1-2-7;;/h3-7,10-12,14,16-17,23,27H,8-9,13,15H2,1-2H3,(H,39,40);6,9-12,14-15,19,23H,7-8,13H2,1-5H3;3,6-9,11-12,16,20H,4-5,10H2,1-2H3,(H,30,31);6-10H,11H2,1-5H3;3-4,7H,1-2,5H2;2*1H4
InChIKeySACADFQYONLETB-UHFFFAOYSA-N
MW2166.94 g/mol
LogP21.13
Rot. Bonds34

About 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane (PubChem CID 160777111) has the molecular formula C110H119BrCl4N12O21 and a molecular weight of 2166.94 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane.

Molecular Properties

Compound Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane
PubChem CID160777111
Molecular FormulaC110H119BrCl4N12O21
Molecular Weight2166.94 g/mol
Exact Mass2162.66
IUPAC Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane
SMILESBrCc1ccn(C2CC2)n1.C.C.COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(CC(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C31H28ClN3O6.C27H30ClN3O5.C23H22ClN3O5.C20H22ClNO5.C7H9BrN2.2CH4/c1-18(36)24-10-7-21(32)14-25(24)26-16-30(38)34(17-29(26)41-2)27(15-22-11-12-35(33-22)23-8-9-23)28(37)13-19-3-5-20(6-4-19)31(39)40;1-16(32)20-9-6-17(28)12-21(20)22-14-25(33)30(15-24(22)35-5)23(26(34)36-27(2,3)4)13-18-10-11-31(29-18)19-7-8-19;1-13(28)17-6-3-14(24)9-18(17)19-11-22(29)26(12-21(19)32-2)20(23(30)31)10-15-7-8-27(25-15)16-4-5-16;1-12(23)14-7-6-13(21)8-15(14)16-9-18(24)22(10-17(16)26-5)11-19(25)27-20(2,3)4;8-5-6-3-4-10(9-6)7-1-2-7;;/h3-7,10-12,14,16-17,23,27H,8-9,13,15H2,1-2H3,(H,39,40);6,9-12,14-15,19,23H,7-8,13H2,1-5H3;3,6-9,11-12,16,20H,4-5,10H2,1-2H3,(H,30,31);6-10H,11H2,1-5H3;3-4,7H,1-2,5H2;2*1H4
InChIKeySACADFQYONLETB-UHFFFAOYSA-N
XLogP21.13
TPSA408.75 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002166.94
LogP ≤ 521.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane?
The IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane (CID 160777111) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane.
What is the SMILES notation for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane?
The canonical SMILES for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane is BrCc1ccn(C2CC2)n1.C.C.COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(CC(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane?
The InChIKey is SACADFQYONLETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O6.C27H30ClN3O5.C23H22ClN3O5.C20H22ClNO5.C7H9BrN2.2CH4/c1-18(36)24-10-7-21(32)14-25(24)26-16-30(38)34(17-29(26)41-2)27(15-22-11-12-35(33-22)23-8-9-23)28(37)13-19-3-5-20(6-4-19)31(39)40;1-16(32)20-9-6-17(28)12-21(20)22-14-25(33)30(15-24(22)35-5)23(26(34)36-27(2,3)4)13-18-10-11-31(29-18)19-7-8-19;1-13(28)17-6-3-14(24)9-18(17)19-11-22(29)26(12-21(19)32-2)20(23(30)31)10-15-7-8-27(25-15)16-4-5-16;1-12(23)14-7-6-13(21)8-15(14)16-9-18(24)22(10-17(16)26-5)11-19(25)27-20(2,3)4;8-5-6-3-4-10(9-6)7-1-2-7;;/h3-7,10-12,14,16-17,23,27H,8-9,13,15H2,1-2H3,(H,39,40);6,9-12,14-15,19,23H,7-8,13H2,1-5H3;3,6-9,11-12,16,20H,4-5,10H2,1-2H3,(H,30,31);6-10H,11H2,1-5H3;3-4,7H,1-2,5H2;2*1H4.
What are the key properties of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane?
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane has a molecular weight of 2166.94 g/mol, XLogP of 21.13, 34 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoic acid;3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoate;methane is sourced from PubChem (CID 160777111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).