2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C15H15N3O4S — CID 21022700

IUPAC2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(C)c(C)[nH]n2c(=O)c1-c1ccc(SOOO)cc1
InChIInChI=1S/C15H15N3O4S/c1-8-9(2)17-18-14(8)16-10(3)13(15(18)19)11-4-6-12(7-5-11)23-22-21-20/h4-7,17,20H,1-3H3
InChIKeyYYUVCLCMNDLYPQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.04
Rot. Bonds4

About 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21022700) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21022700
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(C)c(C)[nH]n2c(=O)c1-c1ccc(SOOO)cc1
InChIInChI=1S/C15H15N3O4S/c1-8-9(2)17-18-14(8)16-10(3)13(15(18)19)11-4-6-12(7-5-11)23-22-21-20/h4-7,17,20H,1-3H3
InChIKeyYYUVCLCMNDLYPQ-UHFFFAOYSA-N
XLogP3.04
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21022700) is 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(C)c(C)[nH]n2c(=O)c1-c1ccc(SOOO)cc1.
What is the InChIKey of 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YYUVCLCMNDLYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-8-9(2)17-18-14(8)16-10(3)13(15(18)19)11-4-6-12(7-5-11)23-22-21-20/h4-7,17,20H,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 333.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[4-(trioxidanylsulfanyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21022700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).