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

C24H14F2N4O — CID 46215733

IUPAC4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile
SMILESCc1[nH]n2c(=O)c3ccc(-c4ccc(C#N)cc4)cc3nc2c1-c1ccc(F)cc1F
InChIInChI=1S/C24H14F2N4O/c1-13-22(18-9-7-17(25)11-20(18)26)23-28-21-10-16(15-4-2-14(12-27)3-5-15)6-8-19(21)24(31)30(23)29-13/h2-11,29H,1H3
InChIKeyOVNXKUDZMGSAMU-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.97
Rot. Bonds2

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

4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile (PubChem CID 46215733) has the molecular formula C24H14F2N4O and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile
PubChem CID46215733
Molecular FormulaC24H14F2N4O
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Name4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile
SMILESCc1[nH]n2c(=O)c3ccc(-c4ccc(C#N)cc4)cc3nc2c1-c1ccc(F)cc1F
InChIInChI=1S/C24H14F2N4O/c1-13-22(18-9-7-17(25)11-20(18)26)23-28-21-10-16(15-4-2-14(12-27)3-5-15)6-8-19(21)24(31)30(23)29-13/h2-11,29H,1H3
InChIKeyOVNXKUDZMGSAMU-UHFFFAOYSA-N
XLogP4.97
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile?
The IUPAC name of 4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile (CID 46215733) is 4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile is Cc1[nH]n2c(=O)c3ccc(-c4ccc(C#N)cc4)cc3nc2c1-c1ccc(F)cc1F.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile?
The InChIKey is OVNXKUDZMGSAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2N4O/c1-13-22(18-9-7-17(25)11-20(18)26)23-28-21-10-16(15-4-2-14(12-27)3-5-15)6-8-19(21)24(31)30(23)29-13/h2-11,29H,1H3.
What are the key properties of 4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile?
4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile has a molecular weight of 412.40 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile is sourced from PubChem (CID 46215733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).