1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone

C22H19N3O3S — CID 3826564

IUPAC1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(O)c(O)c2)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C22H19N3O3S/c1-13-10-20(29-12-19(28)16-8-9-17(26)18(27)11-16)25-22(23-13)21(14(2)24-25)15-6-4-3-5-7-15/h3-11,26-27H,12H2,1-2H3
InChIKeyHCUVOVMXCRQQCR-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.40
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone (PubChem CID 3826564) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone
PubChem CID3826564
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(O)c(O)c2)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C22H19N3O3S/c1-13-10-20(29-12-19(28)16-8-9-17(26)18(27)11-16)25-22(23-13)21(14(2)24-25)15-6-4-3-5-7-15/h3-11,26-27H,12H2,1-2H3
InChIKeyHCUVOVMXCRQQCR-UHFFFAOYSA-N
XLogP4.40
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone (CID 3826564) is 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone is Cc1cc(SCC(=O)c2ccc(O)c(O)c2)n2nc(C)c(-c3ccccc3)c2n1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone?
The InChIKey is HCUVOVMXCRQQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13-10-20(29-12-19(28)16-8-9-17(26)18(27)11-16)25-22(23-13)21(14(2)24-25)15-6-4-3-5-7-15/h3-11,26-27H,12H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone has a molecular weight of 405.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone is sourced from PubChem (CID 3826564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).