3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile

C16H19N3S — CID 55398727

IUPAC3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSCC(C)C)c1C#N
InChIInChI=1S/C16H19N3S/c1-12(2)10-20-11-16-15(9-17)13(3)18-19(16)14-7-5-4-6-8-14/h4-8,12H,10-11H2,1-3H3
InChIKeyOBGNRTJGVDJXJK-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.94
Rot. Bonds5

About 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile

3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile (PubChem CID 55398727) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile
PubChem CID55398727
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSCC(C)C)c1C#N
InChIInChI=1S/C16H19N3S/c1-12(2)10-20-11-16-15(9-17)13(3)18-19(16)14-7-5-4-6-8-14/h4-8,12H,10-11H2,1-3H3
InChIKeyOBGNRTJGVDJXJK-UHFFFAOYSA-N
XLogP3.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile (CID 55398727) is 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSCC(C)C)c1C#N.
What is the InChIKey of 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile?
The InChIKey is OBGNRTJGVDJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-12(2)10-20-11-16-15(9-17)13(3)18-19(16)14-7-5-4-6-8-14/h4-8,12H,10-11H2,1-3H3.
What are the key properties of 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile?
3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile has a molecular weight of 285.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 55398727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).