3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile

C10H15N3S — CID 158009362

IUPAC3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile
SMILESCCCSCc1ccn(CCC#N)n1
InChIInChI=1S/C10H15N3S/c1-2-8-14-9-10-4-7-13(12-10)6-3-5-11/h4,7H,2-3,6,8-9H2,1H3
InChIKeyFERQDYDPSZGILN-UHFFFAOYSA-N
MW209.32 g/mol
LogP2.44
Rot. Bonds6

About 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile

3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile (PubChem CID 158009362) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile
PubChem CID158009362
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile
SMILESCCCSCc1ccn(CCC#N)n1
InChIInChI=1S/C10H15N3S/c1-2-8-14-9-10-4-7-13(12-10)6-3-5-11/h4,7H,2-3,6,8-9H2,1H3
InChIKeyFERQDYDPSZGILN-UHFFFAOYSA-N
XLogP2.44
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile (CID 158009362) is 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile is CCCSCc1ccn(CCC#N)n1.
What is the InChIKey of 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile?
The InChIKey is FERQDYDPSZGILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-2-8-14-9-10-4-7-13(12-10)6-3-5-11/h4,7H,2-3,6,8-9H2,1H3.
What are the key properties of 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile?
3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile has a molecular weight of 209.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propylsulfanylmethyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 158009362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).