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

C16H12N6S — CID 21034608

IUPAC7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2cc(C)nn2c(Nc2cccc(C#N)c2)c1C#N
InChIInChI=1S/C16H12N6S/c1-10-6-14-20-16(23-2)13(9-18)15(22(14)21-10)19-12-5-3-4-11(7-12)8-17/h3-7,19H,1-2H3
InChIKeyWSKQFXCTAGJHRB-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.25
Rot. Bonds3

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

7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 21034608) has the molecular formula C16H12N6S and a molecular weight of 320.38 g/mol. Its IUPAC name is 7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID21034608
Molecular FormulaC16H12N6S
Molecular Weight320.38 g/mol
Exact Mass320.08
IUPAC Name7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2cc(C)nn2c(Nc2cccc(C#N)c2)c1C#N
InChIInChI=1S/C16H12N6S/c1-10-6-14-20-16(23-2)13(9-18)15(22(14)21-10)19-12-5-3-4-11(7-12)8-17/h3-7,19H,1-2H3
InChIKeyWSKQFXCTAGJHRB-UHFFFAOYSA-N
XLogP3.25
TPSA89.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 21034607
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
3-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]benzonitrile
CID 66029081
3-(3-cyanoanilino)-6-methylpyridine-2-carboxylic acid
CID 69235478
3-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]benzonitrile
CID 66012800
3-[(6-chloro-5-methyl-2-propylpyrimidin-4-yl)amino]benzonitrile
CID 80973323
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112909594
3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile
CID 110435723
3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 11689694
3-[(5-methyl-3-pyridinyl)amino]benzonitrile
CID 71051336

Frequently Asked Questions

What is the IUPAC name of 7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 21034608) is 7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is CSc1nc2cc(C)nn2c(Nc2cccc(C#N)c2)c1C#N.
What is the InChIKey of 7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is WSKQFXCTAGJHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6S/c1-10-6-14-20-16(23-2)13(9-18)15(22(14)21-10)19-12-5-3-4-11(7-12)8-17/h3-7,19H,1-2H3.
What are the key properties of 7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 320.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 21034608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).