4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile

C12H18BrN3O2S — CID 66959225

IUPAC4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile
SMILESCCCn1nc(C#N)c(Br)c1CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H18BrN3O2S/c1-5-6-16-10(11(13)9(8-14)15-16)7-12(2,3)19(4,17)18/h5-7H2,1-4H3
InChIKeyITCOCMPTVUPYPI-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.29
Rot. Bonds5

About 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile

4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile (PubChem CID 66959225) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile
PubChem CID66959225
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile
SMILESCCCn1nc(C#N)c(Br)c1CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H18BrN3O2S/c1-5-6-16-10(11(13)9(8-14)15-16)7-12(2,3)19(4,17)18/h5-7H2,1-4H3
InChIKeyITCOCMPTVUPYPI-UHFFFAOYSA-N
XLogP2.29
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile (CID 66959225) is 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile is CCCn1nc(C#N)c(Br)c1CC(C)(C)S(C)(=O)=O.
What is the InChIKey of 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile?
The InChIKey is ITCOCMPTVUPYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-5-6-16-10(11(13)9(8-14)15-16)7-12(2,3)19(4,17)18/h5-7H2,1-4H3.
What are the key properties of 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile?
4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile has a molecular weight of 348.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methyl-2-methylsulfonylpropyl)-1-propylpyrazole-3-carbonitrile is sourced from PubChem (CID 66959225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).