3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one

C18H13FN4O — CID 155594106

IUPAC3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESO=c1c2cc(-c3cn[nH]c3)c(F)cc2ncn1Cc1ccccc1
InChIInChI=1S/C18H13FN4O/c19-16-7-17-15(6-14(16)13-8-21-22-9-13)18(24)23(11-20-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)
InChIKeyPMWTWOCVSGDCEJ-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.97
Rot. Bonds3

About 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one

3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one (PubChem CID 155594106) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one
PubChem CID155594106
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESO=c1c2cc(-c3cn[nH]c3)c(F)cc2ncn1Cc1ccccc1
InChIInChI=1S/C18H13FN4O/c19-16-7-17-15(6-14(16)13-8-21-22-9-13)18(24)23(11-20-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)
InChIKeyPMWTWOCVSGDCEJ-UHFFFAOYSA-N
XLogP2.97
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one (CID 155594106) is 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one is O=c1c2cc(-c3cn[nH]c3)c(F)cc2ncn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The InChIKey is PMWTWOCVSGDCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-16-7-17-15(6-14(16)13-8-21-22-9-13)18(24)23(11-20-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22).
What are the key properties of 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one?
3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one has a molecular weight of 320.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 155594106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).