3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile

C21H14F2N4O — CID 169299363

IUPAC3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1cc(=O)c2c(F)c(-c3cnn(C)c3)c(F)cc2[nH]1
InChIInChI=1S/C21H14F2N4O/c1-11-3-4-12(8-24)5-14(11)16-7-18(28)20-17(26-16)6-15(22)19(21(20)23)13-9-25-27(2)10-13/h3-7,9-10H,1-2H3,(H,26,28)
InChIKeySVIQJFOEPCYJQN-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.05
Rot. Bonds2

About 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile

3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile (PubChem CID 169299363) has the molecular formula C21H14F2N4O and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile
PubChem CID169299363
Molecular FormulaC21H14F2N4O
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1cc(=O)c2c(F)c(-c3cnn(C)c3)c(F)cc2[nH]1
InChIInChI=1S/C21H14F2N4O/c1-11-3-4-12(8-24)5-14(11)16-7-18(28)20-17(26-16)6-15(22)19(21(20)23)13-9-25-27(2)10-13/h3-7,9-10H,1-2H3,(H,26,28)
InChIKeySVIQJFOEPCYJQN-UHFFFAOYSA-N
XLogP4.05
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile (CID 169299363) is 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1cc(=O)c2c(F)c(-c3cnn(C)c3)c(F)cc2[nH]1.
What is the InChIKey of 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile?
The InChIKey is SVIQJFOEPCYJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O/c1-11-3-4-12(8-24)5-14(11)16-7-18(28)20-17(26-16)6-15(22)19(21(20)23)13-9-25-27(2)10-13/h3-7,9-10H,1-2H3,(H,26,28).
What are the key properties of 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile?
3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile has a molecular weight of 376.37 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile is sourced from PubChem (CID 169299363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).