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

C21H21N5O2S — CID 17168548

IUPAC2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1[nH]n2c(=O)cc(CSc3nccc(C)n3)nc2c1-c1ccc(OC)cc1
InChIInChI=1S/C21H21N5O2S/c1-4-17-19(14-5-7-16(28-3)8-6-14)20-24-15(11-18(27)26(20)25-17)12-29-21-22-10-9-13(2)23-21/h5-11,25H,4,12H2,1-3H3
InChIKeyCHBSNLXQLGLXIH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.65
Rot. Bonds6

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

2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 17168548) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID17168548
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1[nH]n2c(=O)cc(CSc3nccc(C)n3)nc2c1-c1ccc(OC)cc1
InChIInChI=1S/C21H21N5O2S/c1-4-17-19(14-5-7-16(28-3)8-6-14)20-24-15(11-18(27)26(20)25-17)12-29-21-22-10-9-13(2)23-21/h5-11,25H,4,12H2,1-3H3
InChIKeyCHBSNLXQLGLXIH-UHFFFAOYSA-N
XLogP3.65
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 17168548) is 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1[nH]n2c(=O)cc(CSc3nccc(C)n3)nc2c1-c1ccc(OC)cc1.
What is the InChIKey of 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CHBSNLXQLGLXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-4-17-19(14-5-7-16(28-3)8-6-14)20-24-15(11-18(27)26(20)25-17)12-29-21-22-10-9-13(2)23-21/h5-11,25H,4,12H2,1-3H3.
What are the key properties of 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 407.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(4-methoxyphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17168548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).