3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C19H21N3O — CID 56846662

IUPAC3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(c1ccccc1)C1C(=O)CC(C)(C)CC1=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/h4-8,16-17H,9-10H2,1-3H3,(H,21,22)
InChIKeyMKQSLJWIQQQJNN-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.94
Rot. Bonds1

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

3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 56846662) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID56846662
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(c1ccccc1)C1C(=O)CC(C)(C)CC1=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/h4-8,16-17H,9-10H2,1-3H3,(H,21,22)
InChIKeyMKQSLJWIQQQJNN-UHFFFAOYSA-N
XLogP3.94
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 56846662) is 3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1C(c1ccccc1)C1C(=O)CC(C)(C)CC1=N2.
What is the InChIKey of 3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is MKQSLJWIQQQJNN-UHFFFAOYSA-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/h4-8,16-17H,9-10H2,1-3H3,(H,21,22).
What are the key properties of 3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 307.40 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-4-phenyl-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 56846662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).