7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate

7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate (PubChem CID 157119566) has the molecular formula C70H82BN11O16 and a molecular weight of 1344.30 g/mol. Its IUPAC name is 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name	7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate
PubChem CID	157119566
Molecular Formula	C70H82BN11O16
Molecular Weight	1344.30 g/mol
Exact Mass	1343.60
IUPAC Name	7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate
SMILES	CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(-c2c(C)cc(OCC)nc2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].CCOc1cc(C)c(-c2ccc3c(c2)NC(O)c2cnn([C@H]4CCOC4)c2-3)c(C)n1
InChI	InChI=1S/C25H28N4O6.C23H26N4O3.C22H28BN3O7/c1-5-34-22-11-15(3)23(16(4)27-22)17-7-8-19(21(12-17)29(31)32)24-20(25(30)35-6-2)13-26-28(24)18-9-10-33-14-18;1-4-30-20-9-13(2)21(14(3)25-20)15-5-6-17-19(10-15)26-23(28)18-11-24-27(22(17)18)16-7-8-29-12-16;1-6-31-20(27)17-12-24-25(15-9-10-30-13-15)19(17)16-8-7-14(11-18(16)26(28)29)23-32-21(2,3)22(4,5)33-23/h7-8,11-13,18H,5-6,9-10,14H2,1-4H3;5-6,9-11,16,23,26,28H,4,7-8,12H2,1-3H3;7-8,11-12,15H,6,9-10,13H2,1-5H3/t18-;16-,23?;15-/m000/s1
InChIKey	AHUQKLIFBJQTSE-CWKCGCBYSA-N
XLogP	11.57
TPSA	314.99 Å²
H-Bond Donors	2
H-Bond Acceptors	25
Rotatable Bonds	18
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.30
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Analyze 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate?

The IUPAC name of 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate (CID 157119566) is 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate.

What is the SMILES notation for 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate?

The canonical SMILES for 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(-c2c(C)cc(OCC)nc2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].CCOc1cc(C)c(-c2ccc3c(c2)NC(O)c2cnn([C@H]4CCOC4)c2-3)c(C)n1.

What is the InChIKey of 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate?

The InChIKey is AHUQKLIFBJQTSE-CWKCGCBYSA-N. The full InChI is InChI=1S/C25H28N4O6.C23H26N4O3.C22H28BN3O7/c1-5-34-22-11-15(3)23(16(4)27-22)17-7-8-19(21(12-17)29(31)32)24-20(25(30)35-6-2)13-26-28(24)18-9-10-33-14-18;1-4-30-20-9-13(2)21(14(3)25-20)15-5-6-17-19(10-15)26-23(28)18-11-24-27(22(17)18)16-7-8-29-12-16;1-6-31-20(27)17-12-24-25(15-9-10-30-13-15)19(17)16-8-7-14(11-18(16)26(28)29)23-32-21(2,3)22(4,5)33-23/h7-8,11-13,18H,5-6,9-10,14H2,1-4H3;5-6,9-11,16,23,26,28H,4,7-8,12H2,1-3H3;7-8,11-12,15H,6,9-10,13H2,1-5H3/t18-;16-,23?;15-/m000/s1.

What are the key properties of 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate?

Where does this data come from?

All data for 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[4,5-c]quinolin-4-ol;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 157119566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).