ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H21N3O3S — CID 164541054

IUPACethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCOC=O.CCSc1ccc(-c2cc(=O)n3[nH]cc(C)c3n2)cc1
InChIInChI=1S/C15H15N3OS.C3H6O2/c1-3-20-12-6-4-11(5-7-12)13-8-14(19)18-15(17-13)10(2)9-16-18;1-2-5-3-4/h4-9,16H,3H2,1-2H3;3H,2H2,1H3
InChIKeyCOXQTKDJCNKOIV-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.29
Rot. Bonds5

About ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 164541054) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Nameethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID164541054
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Nameethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCOC=O.CCSc1ccc(-c2cc(=O)n3[nH]cc(C)c3n2)cc1
InChIInChI=1S/C15H15N3OS.C3H6O2/c1-3-20-12-6-4-11(5-7-12)13-8-14(19)18-15(17-13)10(2)9-16-18;1-2-5-3-4/h4-9,16H,3H2,1-2H3;3H,2H2,1H3
InChIKeyCOXQTKDJCNKOIV-UHFFFAOYSA-N
XLogP3.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 164541054) is ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCOC=O.CCSc1ccc(-c2cc(=O)n3[nH]cc(C)c3n2)cc1.
What is the InChIKey of ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is COXQTKDJCNKOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS.C3H6O2/c1-3-20-12-6-4-11(5-7-12)13-8-14(19)18-15(17-13)10(2)9-16-18;1-2-5-3-4/h4-9,16H,3H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 359.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;5-(4-ethylsulfanylphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 164541054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).