benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C22H27N3O — CID 144606918

IUPACbenzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C3CC3)c21.c1ccccc1
InChIInChI=1S/C16H21N3O.C6H6/c1-8-12-10(6-16(2,3)7-11(12)20)17-15-13(8)14(18-19-15)9-4-5-9;1-2-4-6-5-3-1/h8-9H,4-7H2,1-3H3,(H2,17,18,19);1-6H
InChIKeyWPAFOLANUINWNS-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.15
Rot. Bonds1

About benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 144606918) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Namebenzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID144606918
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Namebenzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C3CC3)c21.c1ccccc1
InChIInChI=1S/C16H21N3O.C6H6/c1-8-12-10(6-16(2,3)7-11(12)20)17-15-13(8)14(18-19-15)9-4-5-9;1-2-4-6-5-3-1/h8-9H,4-7H2,1-3H3,(H2,17,18,19);1-6H
InChIKeyWPAFOLANUINWNS-UHFFFAOYSA-N
XLogP5.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one with MolForge

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Related Compounds

7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980458
(5S)-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929762
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563
(4R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136829561
(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750804
(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750801
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
(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)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136969763
(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

Frequently Asked Questions

What is the IUPAC name of benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 144606918) is benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is CC1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C3CC3)c21.c1ccccc1.
What is the InChIKey of benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is WPAFOLANUINWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.C6H6/c1-8-12-10(6-16(2,3)7-11(12)20)17-15-13(8)14(18-19-15)9-4-5-9;1-2-4-6-5-3-1/h8-9H,4-7H2,1-3H3,(H2,17,18,19);1-6H.
What are the key properties of benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 349.48 g/mol, XLogP of 5.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 144606918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).