2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile

C12H12N4S — CID 114253381

IUPAC2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(-n2nc(N)cc2C)c1C#N
InChIInChI=1S/C12H12N4S/c1-8-6-12(14)15-16(8)10-4-3-5-11(17-2)9(10)7-13/h3-6H,1-2H3,(H2,14,15)
InChIKeyTTZWPURLQJKZDO-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.36
Rot. Bonds2

About 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile

2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile (PubChem CID 114253381) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile
PubChem CID114253381
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(-n2nc(N)cc2C)c1C#N
InChIInChI=1S/C12H12N4S/c1-8-6-12(14)15-16(8)10-4-3-5-11(17-2)9(10)7-13/h3-6H,1-2H3,(H2,14,15)
InChIKeyTTZWPURLQJKZDO-UHFFFAOYSA-N
XLogP2.36
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile (CID 114253381) is 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile is CSc1cccc(-n2nc(N)cc2C)c1C#N.
What is the InChIKey of 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile?
The InChIKey is TTZWPURLQJKZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8-6-12(14)15-16(8)10-4-3-5-11(17-2)9(10)7-13/h3-6H,1-2H3,(H2,14,15).
What are the key properties of 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile?
2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 114253381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).