5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile

C11H15N3S — CID 63753031

IUPAC5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(SC2CCCC2)c1C#N
InChIInChI=1S/C11H15N3S/c1-8-10(7-12)11(14(2)13-8)15-9-5-3-4-6-9/h9H,3-6H2,1-2H3
InChIKeyIPFSVEXMKLYPKI-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.63
Rot. Bonds2

About 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile

5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63753031) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63753031
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(SC2CCCC2)c1C#N
InChIInChI=1S/C11H15N3S/c1-8-10(7-12)11(14(2)13-8)15-9-5-3-4-6-9/h9H,3-6H2,1-2H3
InChIKeyIPFSVEXMKLYPKI-UHFFFAOYSA-N
XLogP2.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile (CID 63753031) is 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(SC2CCCC2)c1C#N.
What is the InChIKey of 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is IPFSVEXMKLYPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-8-10(7-12)11(14(2)13-8)15-9-5-3-4-6-9/h9H,3-6H2,1-2H3.
What are the key properties of 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 221.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63753031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).