(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C24H22N4O4 — CID 27878134

IUPAC(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O4/c1-24(2)12-17-20(18(29)13-24)19(14-8-10-16(11-9-14)28(31)32)21-22(25-17)26-27(23(21)30)15-6-4-3-5-7-15/h3-11,19,25-26H,12-13H2,1-2H3/t19-/m1/s1
InChIKeyKOBXNYIHHBLDMQ-LJQANCHMSA-N
MW430.46 g/mol
LogP4.27
Rot. Bonds3

About (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27878134) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27878134
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O4/c1-24(2)12-17-20(18(29)13-24)19(14-8-10-16(11-9-14)28(31)32)21-22(25-17)26-27(23(21)30)15-6-4-3-5-7-15/h3-11,19,25-26H,12-13H2,1-2H3/t19-/m1/s1
InChIKeyKOBXNYIHHBLDMQ-LJQANCHMSA-N
XLogP4.27
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548224
(4R)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119546
(4S)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119545
(4R)-7,7-dimethyl-2-phenyl-4-(4-phenylmethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548093
(4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878068
(4S)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878019
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 40632245
2-[(4R)-7,7-dimethyl-3,5-dioxo-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoic acid
CID 27878074
(4R)-7,7-dimethyl-2-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 41137811
4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 2948573
(4S)-7,7-dimethyl-2-phenyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1086591

Frequently Asked Questions

What is the IUPAC name of (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 27878134) is (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is KOBXNYIHHBLDMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-24(2)12-17-20(18(29)13-24)19(14-8-10-16(11-9-14)28(31)32)21-22(25-17)26-27(23(21)30)15-6-4-3-5-7-15/h3-11,19,25-26H,12-13H2,1-2H3/t19-/m1/s1.
What are the key properties of (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 430.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27878134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).