4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

C99H106Br2N16O21 — CID 162161663

About 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 162161663) has the molecular formula C99H106Br2N16O21 and a molecular weight of 2015.84 g/mol. Its IUPAC name is 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 162161663
• Molecular Formula: C99H106Br2N16O21
• Molecular Weight: 2015.84 g/mol
• Exact Mass: 2012.61
• IUPAC Name: 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: CCOC(=O)c1cnn(C2CCOCC2C)c1-c1ccc(-c2c(C)cnc(OC)c2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2CCOCC2C)c1-c1ccc(Br)cc1[N+](=O)[O-].COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn(C4CCOCC4C)c23)c1C.COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC[C@H]4C)c23)c1C.O=C(O)c1ccc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H30N4O6.2C24H26N4O3.C18H20BrN3O5.C7H4BrNO4/c1-6-36-26(31)20-13-28-29(21-9-10-35-14-16(21)3)24(20)19-8-7-18(11-22(19)30(32)33)23-15(2)12-27-25(34-5)17(23)4;2*1-13-10-25-24(30-4)15(3)21(13)16-5-6-17-19(9-16)27-23(29)18-11-26-28(22(17)18)20-7-8-31-12-14(20)2;1-3-27-18(23)14-9-20-21(15-6-7-26-10-11(15)2)17(14)13-5-4-12(19)8-16(13)22(24)25;8-4-1-2-5(7(10)11)6(3-4)9(12)13/h7-8,11-13,16,21H,6,9-10,14H2,1-5H3;2*5-6,9-11,14,20H,7-8,12H2,1-4H3,(H,27,29);4-5,8-9,11,15H,3,6-7,10H2,1-2H3;1-3H,(H,10,11)/t;14-,20+;;;/m.1.../s1
• InChIKey: ZMOIOTPCSBFKMN-LPKZUPMLSA-N
• XLogP: 19.30
• TPSA: 459.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.84
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 162161663) is 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

What is the SMILES notation for 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The canonical SMILES for 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is CCOC(=O)c1cnn(C2CCOCC2C)c1-c1ccc(-c2c(C)cnc(OC)c2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2CCOCC2C)c1-c1ccc(Br)cc1[N+](=O)[O-].COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn(C4CCOCC4C)c23)c1C.COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC[C@H]4C)c23)c1C.O=C(O)c1ccc(Br)cc1[N+](=O)[O-].

What is the InChIKey of 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The InChIKey is ZMOIOTPCSBFKMN-LPKZUPMLSA-N. The full InChI is InChI=1S/C26H30N4O6.2C24H26N4O3.C18H20BrN3O5.C7H4BrNO4/c1-6-36-26(31)20-13-28-29(21-9-10-35-14-16(21)3)24(20)19-8-7-18(11-22(19)30(32)33)23-15(2)12-27-25(34-5)17(23)4;2*1-13-10-25-24(30-4)15(3)21(13)16-5-6-17-19(9-16)27-23(29)18-11-26-28(22(17)18)20-7-8-31-12-14(20)2;1-3-27-18(23)14-9-20-21(15-6-7-26-10-11(15)2)17(14)13-5-4-12(19)8-16(13)22(24)25;8-4-1-2-5(7(10)11)6(3-4)9(12)13/h7-8,11-13,16,21H,6,9-10,14H2,1-5H3;2*5-6,9-11,14,20H,7-8,12H2,1-4H3,(H,27,29);4-5,8-9,11,15H,3,6-7,10H2,1-2H3;1-3H,(H,10,11)/t;14-,20+;;;/m.1.../s1.

What are the key properties of 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 2015.84 g/mol, XLogP of 19.30, 20 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-nitrobenzoic acid;ethyl 5-(4-bromo-2-nitrophenyl)-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S,4S)-3-methyloxan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(3-methyloxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 162161663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).