8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one

C25H28N4O3S — CID 130394253

IUPAC8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one
SMILESCC(CO)NSc1cccc(-c2ccc3c(=O)n(C)c4cc(C5CCOCC5)nn4c3c2)c1
InChIInChI=1S/C25H28N4O3S/c1-16(15-30)27-33-20-5-3-4-18(12-20)19-6-7-21-23(13-19)29-24(28(2)25(21)31)14-22(26-29)17-8-10-32-11-9-17/h3-7,12-14,16-17,27,30H,8-11,15H2,1-2H3
InChIKeyIZTLNEIOSMQJPP-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.72
Rot. Bonds6

About 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one

8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one (PubChem CID 130394253) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one.

Molecular Properties

Compound Name8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one
PubChem CID130394253
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one
SMILESCC(CO)NSc1cccc(-c2ccc3c(=O)n(C)c4cc(C5CCOCC5)nn4c3c2)c1
InChIInChI=1S/C25H28N4O3S/c1-16(15-30)27-33-20-5-3-4-18(12-20)19-6-7-21-23(13-19)29-24(28(2)25(21)31)14-22(26-29)17-8-10-32-11-9-17/h3-7,12-14,16-17,27,30H,8-11,15H2,1-2H3
InChIKeyIZTLNEIOSMQJPP-UHFFFAOYSA-N
XLogP3.72
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one?
The IUPAC name of 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one (CID 130394253) is 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one.
What is the SMILES notation for 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one?
The canonical SMILES for 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one is CC(CO)NSc1cccc(-c2ccc3c(=O)n(C)c4cc(C5CCOCC5)nn4c3c2)c1.
What is the InChIKey of 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one?
The InChIKey is IZTLNEIOSMQJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16(15-30)27-33-20-5-3-4-18(12-20)19-6-7-21-23(13-19)29-24(28(2)25(21)31)14-22(26-29)17-8-10-32-11-9-17/h3-7,12-14,16-17,27,30H,8-11,15H2,1-2H3.
What are the key properties of 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one?
8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one has a molecular weight of 464.59 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1-hydroxypropan-2-ylamino)sulfanylphenyl]-4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 130394253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).