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

C25H25N3O2S — CID 15521108

IUPAC5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COC2CCCCC2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C25H25N3O2S/c29-24-15-19(17-30-20-7-3-1-4-8-20)27-25-23(16-26-28(24)25)18-11-13-22(14-12-18)31-21-9-5-2-6-10-21/h2,5-6,9-16,20,26H,1,3-4,7-8,17H2
InChIKeyIPASSLOQCDLQRU-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.69
Rot. Bonds6

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

5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 15521108) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID15521108
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COC2CCCCC2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C25H25N3O2S/c29-24-15-19(17-30-20-7-3-1-4-8-20)27-25-23(16-26-28(24)25)18-11-13-22(14-12-18)31-21-9-5-2-6-10-21/h2,5-6,9-16,20,26H,1,3-4,7-8,17H2
InChIKeyIPASSLOQCDLQRU-UHFFFAOYSA-N
XLogP5.69
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 15521108) is 5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(COC2CCCCC2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12.
What is the InChIKey of 5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IPASSLOQCDLQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-24-15-19(17-30-20-7-3-1-4-8-20)27-25-23(16-26-28(24)25)18-11-13-22(14-12-18)31-21-9-5-2-6-10-21/h2,5-6,9-16,20,26H,1,3-4,7-8,17H2.
What are the key properties of 5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 431.56 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 15521108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).