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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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).