5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H21N3O3S — CID 21253090

IUPAC5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1(Cc2cc(=O)n3[nH]cc(-c4ccc(Sc5ccccc5)cc4)c3n2)OCCO1
InChIInChI=1S/C23H21N3O3S/c1-23(28-11-12-29-23)14-17-13-21(27)26-22(25-17)20(15-24-26)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-10,13,15,24H,11-12,14H2,1H3
InChIKeyZYSBCULZTWDTIN-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.15
Rot. Bonds5

About 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21253090) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21253090
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1(Cc2cc(=O)n3[nH]cc(-c4ccc(Sc5ccccc5)cc4)c3n2)OCCO1
InChIInChI=1S/C23H21N3O3S/c1-23(28-11-12-29-23)14-17-13-21(27)26-22(25-17)20(15-24-26)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-10,13,15,24H,11-12,14H2,1H3
InChIKeyZYSBCULZTWDTIN-UHFFFAOYSA-N
XLogP4.15
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21253090) is 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1(Cc2cc(=O)n3[nH]cc(-c4ccc(Sc5ccccc5)cc4)c3n2)OCCO1.
What is the InChIKey of 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZYSBCULZTWDTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-23(28-11-12-29-23)14-17-13-21(27)26-22(25-17)20(15-24-26)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-10,13,15,24H,11-12,14H2,1H3.
What are the key properties of 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 419.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21253090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).