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

C68H68Br3N13O13 — CID 158350478

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

7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 158350478) has the molecular formula C68H68Br3N13O13 and a molecular weight of 1515.08 g/mol. Its IUPAC name is 7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: 7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 158350478
• Molecular Formula: C68H68Br3N13O13
• Molecular Weight: 1515.08 g/mol
• Exact Mass: 1511.26
• IUPAC Name: 7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(Br)cc1N.CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(Br)cc1[N+](=O)[O-].COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)c1C.O=c1[nH]c2cc(Br)ccc2c2c1cnn2[C@H]1CCOC1
• InChI: InChI=1S/C22H22N4O3.C16H16BrN3O5.C16H18BrN3O3.C14H12BrN3O2/c1-12-9-23-22(28-3)13(2)19(12)14-4-5-16-18(8-14)25-21(27)17-10-24-26(20(16)17)15-6-7-29-11-15;1-2-25-16(21)13-8-18-19(11-5-6-24-9-11)15(13)12-4-3-10(17)7-14(12)20(22)23;1-2-23-16(21)13-8-19-20(11-5-6-22-9-11)15(13)12-4-3-10(17)7-14(12)18;15-8-1-2-10-12(5-8)17-14(19)11-6-16-18(13(10)11)9-3-4-20-7-9/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,25,27);3-4,7-8,11H,2,5-6,9H2,1H3;3-4,7-8,11H,2,5-6,9,18H2,1H3;1-2,5-6,9H,3-4,7H2,(H,17,19)/t15-;2*11-;9-/m0000/s1
• InChIKey: GSGGADUCGJHVDC-HNLSOGKRSA-N
• XLogP: 12.52
• TPSA: 317.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.08
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of 7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (CID 158350478) is 7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.

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

The canonical SMILES for 7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(Br)cc1N.CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(Br)cc1[N+](=O)[O-].COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)c1C.O=c1[nH]c2cc(Br)ccc2c2c1cnn2[C@H]1CCOC1.

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

The InChIKey is GSGGADUCGJHVDC-HNLSOGKRSA-N. The full InChI is InChI=1S/C22H22N4O3.C16H16BrN3O5.C16H18BrN3O3.C14H12BrN3O2/c1-12-9-23-22(28-3)13(2)19(12)14-4-5-16-18(8-14)25-21(27)17-10-24-26(20(16)17)15-6-7-29-11-15;1-2-25-16(21)13-8-18-19(11-5-6-24-9-11)15(13)12-4-3-10(17)7-14(12)20(22)23;1-2-23-16(21)13-8-19-20(11-5-6-22-9-11)15(13)12-4-3-10(17)7-14(12)18;15-8-1-2-10-12(5-8)17-14(19)11-6-16-18(13(10)11)9-3-4-20-7-9/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,25,27);3-4,7-8,11H,2,5-6,9H2,1H3;3-4,7-8,11H,2,5-6,9,18H2,1H3;1-2,5-6,9H,3-4,7H2,(H,17,19)/t15-;2*11-;9-/m0000/s1.

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

7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 1515.08 g/mol, XLogP of 12.52, 13 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(2-amino-4-bromophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-(4-bromo-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 158350478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).