4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile

C26H18F2N4O — CID 159732673

IUPAC4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile
SMILESCc1[nH]n2c(=O)c3ccc(CCc4ccc(C#N)cc4)cc3nc2c1-c1ccc(F)cc1F
InChIInChI=1S/C26H18F2N4O/c1-15-24(20-11-9-19(27)13-22(20)28)25-30-23-12-17(8-10-21(23)26(33)32(25)31-15)5-2-16-3-6-18(14-29)7-4-16/h3-4,6-13,31H,2,5H2,1H3
InChIKeyYNZLFACCAOZYGW-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.09
Rot. Bonds4

About 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile

4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile (PubChem CID 159732673) has the molecular formula C26H18F2N4O and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile
PubChem CID159732673
Molecular FormulaC26H18F2N4O
Molecular Weight440.45 g/mol
Exact Mass440.14
IUPAC Name4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile
SMILESCc1[nH]n2c(=O)c3ccc(CCc4ccc(C#N)cc4)cc3nc2c1-c1ccc(F)cc1F
InChIInChI=1S/C26H18F2N4O/c1-15-24(20-11-9-19(27)13-22(20)28)25-30-23-12-17(8-10-21(23)26(33)32(25)31-15)5-2-16-3-6-18(14-29)7-4-16/h3-4,6-13,31H,2,5H2,1H3
InChIKeyYNZLFACCAOZYGW-UHFFFAOYSA-N
XLogP5.09
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile (CID 159732673) is 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile is Cc1[nH]n2c(=O)c3ccc(CCc4ccc(C#N)cc4)cc3nc2c1-c1ccc(F)cc1F.
What is the InChIKey of 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile?
The InChIKey is YNZLFACCAOZYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O/c1-15-24(20-11-9-19(27)13-22(20)28)25-30-23-12-17(8-10-21(23)26(33)32(25)31-15)5-2-16-3-6-18(14-29)7-4-16/h3-4,6-13,31H,2,5H2,1H3.
What are the key properties of 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile?
4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile has a molecular weight of 440.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile is sourced from PubChem (CID 159732673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).