ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C23H21N3O4S — CID 19934701

IUPACethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccc(Sc4ccccc4)cc3)c(COC)[nH]n2c1=O
InChIInChI=1S/C23H21N3O4S/c1-3-30-23(28)18-13-24-21-20(19(14-29-2)25-26(21)22(18)27)15-9-11-17(12-10-15)31-16-7-5-4-6-8-16/h4-13,25H,3,14H2,1-2H3
InChIKeyOQLYROHHSWVQCC-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.16
Rot. Bonds7

About ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 19934701) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID19934701
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Nameethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccc(Sc4ccccc4)cc3)c(COC)[nH]n2c1=O
InChIInChI=1S/C23H21N3O4S/c1-3-30-23(28)18-13-24-21-20(19(14-29-2)25-26(21)22(18)27)15-9-11-17(12-10-15)31-16-7-5-4-6-8-16/h4-13,25H,3,14H2,1-2H3
InChIKeyOQLYROHHSWVQCC-UHFFFAOYSA-N
XLogP4.16
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 19934701) is ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(-c3ccc(Sc4ccccc4)cc3)c(COC)[nH]n2c1=O.
What is the InChIKey of ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OQLYROHHSWVQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-3-30-23(28)18-13-24-21-20(19(14-29-2)25-26(21)22(18)27)15-9-11-17(12-10-15)31-16-7-5-4-6-8-16/h4-13,25H,3,14H2,1-2H3.
What are the key properties of ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 19934701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).