3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C21H22N4O3 — CID 137176168

IUPAC3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(/C=C/c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22N4O3/c1-12-18-15(9-6-13-4-7-14(8-5-13)25(27)28)19-16(22-20(18)24-23-12)10-21(2,3)11-17(19)26/h4-9,15H,10-11H2,1-3H3,(H2,22,23,24)/b9-6+
InChIKeyXPCSJFMUIGIBGZ-RMKNXTFCSA-N
MW378.43 g/mol
LogP4.49
Rot. Bonds3

About 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 137176168) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID137176168
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(/C=C/c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22N4O3/c1-12-18-15(9-6-13-4-7-14(8-5-13)25(27)28)19-16(22-20(18)24-23-12)10-21(2,3)11-17(19)26/h4-9,15H,10-11H2,1-3H3,(H2,22,23,24)/b9-6+
InChIKeyXPCSJFMUIGIBGZ-RMKNXTFCSA-N
XLogP4.49
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 137176181
(4S)-7,7-dimethyl-3-(4-methylphenyl)-4-(4-nitrophenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136878482
(4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136864981
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
(4S)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide
CID 1478031
N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide
CID 3459330
(4R)-7,7-dimethyl-3-(4-methylphenyl)-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136833710
(5R)-8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 7195276
8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2816048
8,8-dimethyl-5-(3-nitrophenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135715252

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 137176168) is 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1C(/C=C/c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is XPCSJFMUIGIBGZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12-18-15(9-6-13-4-7-14(8-5-13)25(27)28)19-16(22-20(18)24-23-12)10-21(2,3)11-17(19)26/h4-9,15H,10-11H2,1-3H3,(H2,22,23,24)/b9-6+.
What are the key properties of 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 378.43 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 137176168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).