N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide

C22H20N4O2S — CID 3695338

IUPACN-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1
InChIInChI=1S/C22H20N4O2S/c1-15-12-21(29-14-20(27)25-17-8-10-18(28-2)11-9-17)26-22(24-15)19(13-23-26)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyBRNYPGKRVAGRFN-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.44
Rot. Bonds6

About N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide

N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide (PubChem CID 3695338) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide
PubChem CID3695338
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1
InChIInChI=1S/C22H20N4O2S/c1-15-12-21(29-14-20(27)25-17-8-10-18(28-2)11-9-17)26-22(24-15)19(13-23-26)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyBRNYPGKRVAGRFN-UHFFFAOYSA-N
XLogP4.44
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide (CID 3695338) is N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide is COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide?
The InChIKey is BRNYPGKRVAGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-12-21(29-14-20(27)25-17-8-10-18(28-2)11-9-17)26-22(24-15)19(13-23-26)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide?
N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide has a molecular weight of 404.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide is sourced from PubChem (CID 3695338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).