3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one

C24H17FN4O2 — CID 155594129

IUPAC3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESO=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1cccc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C24H17FN4O2/c25-19-5-7-20(8-6-19)31-21-3-1-2-16(10-21)14-29-15-26-23-9-4-17(11-22(23)24(29)30)18-12-27-28-13-18/h1-13,15H,14H2,(H,27,28)
InChIKeyOUPPTSCUPIJOHR-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.77
Rot. Bonds5

About 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one

3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one (PubChem CID 155594129) has the molecular formula C24H17FN4O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
PubChem CID155594129
Molecular FormulaC24H17FN4O2
Molecular Weight412.42 g/mol
Exact Mass412.13
IUPAC Name3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESO=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1cccc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C24H17FN4O2/c25-19-5-7-20(8-6-19)31-21-3-1-2-16(10-21)14-29-15-26-23-9-4-17(11-22(23)24(29)30)18-12-27-28-13-18/h1-13,15H,14H2,(H,27,28)
InChIKeyOUPPTSCUPIJOHR-UHFFFAOYSA-N
XLogP4.77
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one (CID 155594129) is 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one is O=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1cccc(Oc2ccc(F)cc2)c1.
What is the InChIKey of 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The InChIKey is OUPPTSCUPIJOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2/c25-19-5-7-20(8-6-19)31-21-3-1-2-16(10-21)14-29-15-26-23-9-4-17(11-22(23)24(29)30)18-12-27-28-13-18/h1-13,15H,14H2,(H,27,28).
What are the key properties of 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one has a molecular weight of 412.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenoxy)phenyl]methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 155594129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).