3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile

C12H11N3O2S — CID 2819471

IUPAC3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile
SMILESCc1cccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)c1
InChIInChI=1S/C12H11N3O2S/c1-8-4-3-5-9(6-8)11-10(7-13)12(15-14-11)18(2,16)17/h3-6H,1-2H3,(H,14,15)
InChIKeyIORUMHVPYMAQTL-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.66
Rot. Bonds2

About 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile

3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile (PubChem CID 2819471) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile
PubChem CID2819471
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile
SMILESCc1cccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)c1
InChIInChI=1S/C12H11N3O2S/c1-8-4-3-5-9(6-8)11-10(7-13)12(15-14-11)18(2,16)17/h3-6H,1-2H3,(H,14,15)
InChIKeyIORUMHVPYMAQTL-UHFFFAOYSA-N
XLogP1.66
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile (CID 2819471) is 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile is Cc1cccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
The InChIKey is IORUMHVPYMAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-8-4-3-5-9(6-8)11-10(7-13)12(15-14-11)18(2,16)17/h3-6H,1-2H3,(H,14,15).
What are the key properties of 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile has a molecular weight of 261.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 2819471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).