7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

C16H14N4OS — CID 2819135

IUPAC7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(SC)nc3cc(C)nn23)c1
InChIInChI=1S/C16H14N4OS/c1-10-7-14-18-16(22-3)13(9-17)15(20(14)19-10)11-5-4-6-12(8-11)21-2/h4-8H,1-3H3
InChIKeyIAOMFOPXVXEZFM-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.31
Rot. Bonds3

About 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 2819135) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID2819135
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(SC)nc3cc(C)nn23)c1
InChIInChI=1S/C16H14N4OS/c1-10-7-14-18-16(22-3)13(9-17)15(20(14)19-10)11-5-4-6-12(8-11)21-2/h4-8H,1-3H3
InChIKeyIAOMFOPXVXEZFM-UHFFFAOYSA-N
XLogP3.31
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-4-(m-methoxyphenyl)-6-(methylthio)-pyrimidine-5-carbonitrile
CID 2819137
2-(4-Methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 754731
Pyrazolo[1,5-a]-1,3,5-triazine, 12-8
CID 42618171
3-(2-Methoxyphenyl)-2,5-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidine
CID 977660
3-(2-Cyclopropyl-8-methoxy[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
CID 46834952
US10287286, Example 31
CID 122540437
3-(2-Methoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 3156106
3-(4-Methoxyphenyl)-6-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine
CID 3244602
2-[[6-(3-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7531709
6-(3-Methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 12726835
3-(3-methoxyphenyl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine
CID 44347223
2-(9-Methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-ylthio)acetonitrile
CID 54582523

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 2819135) is 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is COc1cccc(-c2c(C#N)c(SC)nc3cc(C)nn23)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is IAOMFOPXVXEZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-10-7-14-18-16(22-3)13(9-17)15(20(14)19-10)11-5-4-6-12(8-11)21-2/h4-8H,1-3H3.
What are the key properties of 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 2819135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).