5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile

C11H10N4S — CID 736776

IUPAC5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile
SMILESCSc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3
InChIKeyIIOQJYJHSDCILE-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.05
Rot. Bonds2

About 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile

5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 736776) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile
PubChem CID736776
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile
SMILESCSc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3
InChIKeyIIOQJYJHSDCILE-UHFFFAOYSA-N
XLogP2.05
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile (CID 736776) is 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile is CSc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is IIOQJYJHSDCILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3.
What are the key properties of 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile?
5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 230.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 736776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).