5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile

C12H11ClN4S — CID 55172412

IUPAC5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nn(Cc2cccc(Cl)c2)c(N)c1C#N
InChIInChI=1S/C12H11ClN4S/c1-18-12-10(6-14)11(15)17(16-12)7-8-3-2-4-9(13)5-8/h2-5H,7,15H2,1H3
InChIKeyWULDSIBFEIQFFQ-UHFFFAOYSA-N
MW278.77 g/mol
LogP2.76
Rot. Bonds3

About 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile

5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile (PubChem CID 55172412) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
PubChem CID55172412
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nn(Cc2cccc(Cl)c2)c(N)c1C#N
InChIInChI=1S/C12H11ClN4S/c1-18-12-10(6-14)11(15)17(16-12)7-8-3-2-4-9(13)5-8/h2-5H,7,15H2,1H3
InChIKeyWULDSIBFEIQFFQ-UHFFFAOYSA-N
XLogP2.76
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile (CID 55172412) is 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile is CSc1nn(Cc2cccc(Cl)c2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile?
The InChIKey is WULDSIBFEIQFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-18-12-10(6-14)11(15)17(16-12)7-8-3-2-4-9(13)5-8/h2-5H,7,15H2,1H3.
What are the key properties of 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile?
5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile has a molecular weight of 278.77 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile is sourced from PubChem (CID 55172412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).