2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one

C27H25N3O2 — CID 118724605

IUPAC2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one
SMILESCOc1ccc(Cn2cc3c(=O)n(Cc4ccc(C)cc4C)nc-3c3ccccc32)cc1
InChIInChI=1S/C27H25N3O2/c1-18-8-11-21(19(2)14-18)16-30-27(31)24-17-29(15-20-9-12-22(32-3)13-10-20)25-7-5-4-6-23(25)26(24)28-30/h4-14,17H,15-16H2,1-3H3
InChIKeyJYUPVRQCXSIQFG-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.02
Rot. Bonds5

About 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one

2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one (PubChem CID 118724605) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one
PubChem CID118724605
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one
SMILESCOc1ccc(Cn2cc3c(=O)n(Cc4ccc(C)cc4C)nc-3c3ccccc32)cc1
InChIInChI=1S/C27H25N3O2/c1-18-8-11-21(19(2)14-18)16-30-27(31)24-17-29(15-20-9-12-22(32-3)13-10-20)25-7-5-4-6-23(25)26(24)28-30/h4-14,17H,15-16H2,1-3H3
InChIKeyJYUPVRQCXSIQFG-UHFFFAOYSA-N
XLogP5.02
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one (CID 118724605) is 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one is COc1ccc(Cn2cc3c(=O)n(Cc4ccc(C)cc4C)nc-3c3ccccc32)cc1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is JYUPVRQCXSIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-18-8-11-21(19(2)14-18)16-30-27(31)24-17-29(15-20-9-12-22(32-3)13-10-20)25-7-5-4-6-23(25)26(24)28-30/h4-14,17H,15-16H2,1-3H3.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one?
2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 423.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 118724605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).