5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one

C21H16FN5O — CID 118724611

IUPAC5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one
SMILESCn1cc(-c2ccc(Cn3cc4c(=O)[nH]nc-4c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C21H16FN5O/c1-26-10-15(9-23-26)13-6-7-14(18(22)8-13)11-27-12-17-20(24-25-21(17)28)16-4-2-3-5-19(16)27/h2-10,12H,11H2,1H3,(H,25,28)
InChIKeyKKXPLGBFNYGNDY-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.42
Rot. Bonds3

About 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one

5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 118724611) has the molecular formula C21H16FN5O and a molecular weight of 373.39 g/mol. Its IUPAC name is 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one
PubChem CID118724611
Molecular FormulaC21H16FN5O
Molecular Weight373.39 g/mol
Exact Mass373.13
IUPAC Name5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one
SMILESCn1cc(-c2ccc(Cn3cc4c(=O)[nH]nc-4c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C21H16FN5O/c1-26-10-15(9-23-26)13-6-7-14(18(22)8-13)11-27-12-17-20(24-25-21(17)28)16-4-2-3-5-19(16)27/h2-10,12H,11H2,1H3,(H,25,28)
InChIKeyKKXPLGBFNYGNDY-UHFFFAOYSA-N
XLogP3.42
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one (CID 118724611) is 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one is Cn1cc(-c2ccc(Cn3cc4c(=O)[nH]nc-4c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is KKXPLGBFNYGNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O/c1-26-10-15(9-23-26)13-6-7-14(18(22)8-13)11-27-12-17-20(24-25-21(17)28)16-4-2-3-5-19(16)27/h2-10,12H,11H2,1H3,(H,25,28).
What are the key properties of 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one?
5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 373.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 118724611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).