2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H23N3O2S — CID 17027604

IUPAC2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1[nH]n2c(=O)cc(CSc3ccc(C)cc3)nc2c1-c1ccc(OC)cc1
InChIInChI=1S/C23H23N3O2S/c1-4-20-22(16-7-9-18(28-3)10-8-16)23-24-17(13-21(27)26(23)25-20)14-29-19-11-5-15(2)6-12-19/h5-13,25H,4,14H2,1-3H3
InChIKeyCDRRXRVSLRAVLK-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.86
Rot. Bonds6

About 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 17027604) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID17027604
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1[nH]n2c(=O)cc(CSc3ccc(C)cc3)nc2c1-c1ccc(OC)cc1
InChIInChI=1S/C23H23N3O2S/c1-4-20-22(16-7-9-18(28-3)10-8-16)23-24-17(13-21(27)26(23)25-20)14-29-19-11-5-15(2)6-12-19/h5-13,25H,4,14H2,1-3H3
InChIKeyCDRRXRVSLRAVLK-UHFFFAOYSA-N
XLogP4.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 17027604) is 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1[nH]n2c(=O)cc(CSc3ccc(C)cc3)nc2c1-c1ccc(OC)cc1.
What is the InChIKey of 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CDRRXRVSLRAVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-4-20-22(16-7-9-18(28-3)10-8-16)23-24-17(13-21(27)26(23)25-20)14-29-19-11-5-15(2)6-12-19/h5-13,25H,4,14H2,1-3H3.
What are the key properties of 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 405.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17027604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).