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

C23H21ClN4O2S — CID 46358756

IUPACN-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnn3c(SCC(=O)NCc4cccc(Cl)c4)cc(C)nc23)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-15-10-22(31-14-21(29)25-12-16-4-3-5-18(24)11-16)28-23(27-15)20(13-26-28)17-6-8-19(30-2)9-7-17/h3-11,13H,12,14H2,1-2H3,(H,25,29)
InChIKeyBTKQGPSTUUVYQX-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.78
Rot. Bonds7

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

N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 46358756) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
PubChem CID46358756
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnn3c(SCC(=O)NCc4cccc(Cl)c4)cc(C)nc23)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-15-10-22(31-14-21(29)25-12-16-4-3-5-18(24)11-16)28-23(27-15)20(13-26-28)17-6-8-19(30-2)9-7-17/h3-11,13H,12,14H2,1-2H3,(H,25,29)
InChIKeyBTKQGPSTUUVYQX-UHFFFAOYSA-N
XLogP4.78
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804537
N-[(2-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804378
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50804236
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
CID 50804531
N-[(2R)-butan-2-yl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 92893191
N-cyclopentyl-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804416
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 46358739
N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7240897
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 50804369
3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628380
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2097238
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2497131

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (CID 46358756) is N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is COc1ccc(-c2cnn3c(SCC(=O)NCc4cccc(Cl)c4)cc(C)nc23)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is BTKQGPSTUUVYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-15-10-22(31-14-21(29)25-12-16-4-3-5-18(24)11-16)28-23(27-15)20(13-26-28)17-6-8-19(30-2)9-7-17/h3-11,13H,12,14H2,1-2H3,(H,25,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 452.97 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 46358756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).