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

C19H15N3O2S — CID 19934696

IUPAC3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2c[nH]n3c(=O)ccnc23)ccc1Sc1ccccc1
InChIInChI=1S/C19H15N3O2S/c1-24-16-11-13(7-8-17(16)25-14-5-3-2-4-6-14)15-12-21-22-18(23)9-10-20-19(15)22/h2-12,21H,1H3
InChIKeyRLLTTZMEDQSMRZ-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.85
Rot. Bonds4

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

3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 19934696) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID19934696
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2c[nH]n3c(=O)ccnc23)ccc1Sc1ccccc1
InChIInChI=1S/C19H15N3O2S/c1-24-16-11-13(7-8-17(16)25-14-5-3-2-4-6-14)15-12-21-22-18(23)9-10-20-19(15)22/h2-12,21H,1H3
InChIKeyRLLTTZMEDQSMRZ-UHFFFAOYSA-N
XLogP3.85
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 19934696) is 3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cc(-c2c[nH]n3c(=O)ccnc23)ccc1Sc1ccccc1.
What is the InChIKey of 3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RLLTTZMEDQSMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-24-16-11-13(7-8-17(16)25-14-5-3-2-4-6-14)15-12-21-22-18(23)9-10-20-19(15)22/h2-12,21H,1H3.
What are the key properties of 3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 349.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 19934696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).