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

C19H21N3O — CID 1474549

IUPAC(4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyFFFWFAUFYUNHEL-INIZCTEOSA-N
MW307.40 g/mol
LogP3.92
Rot. Bonds1

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

(4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 1474549) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID1474549
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyFFFWFAUFYUNHEL-INIZCTEOSA-N
XLogP3.92
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 1474549) is (4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is FFFWFAUFYUNHEL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of (4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
(4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 307.40 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 1474549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).