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

C21H26N4O — CID 5123704

IUPAC4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H26N4O/c1-12-17-18(13-6-8-14(9-7-13)25(4)5)19-15(22-20(17)24-23-12)10-21(2,3)11-16(19)26/h6-9,18H,10-11H2,1-5H3,(H2,22,23,24)
InChIKeyQDFUONQEBFMDOP-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.98
Rot. Bonds2

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

4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 5123704) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID5123704
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H26N4O/c1-12-17-18(13-6-8-14(9-7-13)25(4)5)19-15(22-20(17)24-23-12)10-21(2,3)11-16(19)26/h6-9,18H,10-11H2,1-5H3,(H2,22,23,24)
InChIKeyQDFUONQEBFMDOP-UHFFFAOYSA-N
XLogP3.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 5123704) is 4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1C(c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is QDFUONQEBFMDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-12-17-18(13-6-8-14(9-7-13)25(4)5)19-15(22-20(17)24-23-12)10-21(2,3)11-16(19)26/h6-9,18H,10-11H2,1-5H3,(H2,22,23,24).
What are the key properties of 4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 350.47 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 5123704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).