N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide

C25H18FN5O2 — CID 155594113

IUPACN-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIInChI=1S/C25H18FN5O2/c26-20-5-7-21(8-6-20)30-24(32)18-3-1-2-16(10-18)14-31-15-27-23-9-4-17(11-22(23)25(31)33)19-12-28-29-13-19/h1-13,15H,14H2,(H,28,29)(H,30,32)
InChIKeyIYZQSKKNYVZPFH-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.23
Rot. Bonds5

About N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide

N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide (PubChem CID 155594113) has the molecular formula C25H18FN5O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
PubChem CID155594113
Molecular FormulaC25H18FN5O2
Molecular Weight439.45 g/mol
Exact Mass439.14
IUPAC NameN-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIInChI=1S/C25H18FN5O2/c26-20-5-7-21(8-6-20)30-24(32)18-3-1-2-16(10-18)14-31-15-27-23-9-4-17(11-22(23)25(31)33)19-12-28-29-13-19/h1-13,15H,14H2,(H,28,29)(H,30,32)
InChIKeyIYZQSKKNYVZPFH-UHFFFAOYSA-N
XLogP4.23
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide (CID 155594113) is N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide is O=C(Nc1ccc(F)cc1)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1.
What is the InChIKey of N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
The InChIKey is IYZQSKKNYVZPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O2/c26-20-5-7-21(8-6-20)30-24(32)18-3-1-2-16(10-18)14-31-15-27-23-9-4-17(11-22(23)25(31)33)19-12-28-29-13-19/h1-13,15H,14H2,(H,28,29)(H,30,32).
What are the key properties of N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide has a molecular weight of 439.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 155594113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).