6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C26H21N3O2S — CID 19934687

IUPAC6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc(Cc2cnc3c(-c4ccc(Sc5ccccc5)cc4)c[nH]n3c2=O)c1
InChIInChI=1S/C26H21N3O2S/c1-31-21-7-5-6-18(15-21)14-20-16-27-25-24(17-28-29(25)26(20)30)19-10-12-23(13-11-19)32-22-8-3-2-4-9-22/h2-13,15-17,28H,14H2,1H3
InChIKeyIYMNLMUDWYJZSF-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.44
Rot. Bonds6

About 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 19934687) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID19934687
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc(Cc2cnc3c(-c4ccc(Sc5ccccc5)cc4)c[nH]n3c2=O)c1
InChIInChI=1S/C26H21N3O2S/c1-31-21-7-5-6-18(15-21)14-20-16-27-25-24(17-28-29(25)26(20)30)19-10-12-23(13-11-19)32-22-8-3-2-4-9-22/h2-13,15-17,28H,14H2,1H3
InChIKeyIYMNLMUDWYJZSF-UHFFFAOYSA-N
XLogP5.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 19934687) is 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc(Cc2cnc3c(-c4ccc(Sc5ccccc5)cc4)c[nH]n3c2=O)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IYMNLMUDWYJZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-31-21-7-5-6-18(15-21)14-20-16-27-25-24(17-28-29(25)26(20)30)19-10-12-23(13-11-19)32-22-8-3-2-4-9-22/h2-13,15-17,28H,14H2,1H3.
What are the key properties of 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 439.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 19934687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).