3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one

C24H24N4O3 — CID 155594126

IUPAC3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one
SMILESCC(c1cccc(O)c1)n1cnc2ccc(-c3cnn(C4CCCCO4)c3)cc2c1=O
InChIInChI=1S/C24H24N4O3/c1-16(17-5-4-6-20(29)11-17)27-15-25-22-9-8-18(12-21(22)24(27)30)19-13-26-28(14-19)23-7-2-3-10-31-23/h4-6,8-9,11-16,23,29H,2-3,7,10H2,1H3
InChIKeyVBKYTVQFCBOWTP-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.27
Rot. Bonds4

About 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one

3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one (PubChem CID 155594126) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one
PubChem CID155594126
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one
SMILESCC(c1cccc(O)c1)n1cnc2ccc(-c3cnn(C4CCCCO4)c3)cc2c1=O
InChIInChI=1S/C24H24N4O3/c1-16(17-5-4-6-20(29)11-17)27-15-25-22-9-8-18(12-21(22)24(27)30)19-13-26-28(14-19)23-7-2-3-10-31-23/h4-6,8-9,11-16,23,29H,2-3,7,10H2,1H3
InChIKeyVBKYTVQFCBOWTP-UHFFFAOYSA-N
XLogP4.27
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one?
The IUPAC name of 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one (CID 155594126) is 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one is CC(c1cccc(O)c1)n1cnc2ccc(-c3cnn(C4CCCCO4)c3)cc2c1=O.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one?
The InChIKey is VBKYTVQFCBOWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-16(17-5-4-6-20(29)11-17)27-15-25-22-9-8-18(12-21(22)24(27)30)19-13-26-28(14-19)23-7-2-3-10-31-23/h4-6,8-9,11-16,23,29H,2-3,7,10H2,1H3.
What are the key properties of 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one?
3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one has a molecular weight of 416.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one is sourced from PubChem (CID 155594126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).