3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole

C14H26N2S — CID 58263483

IUPAC3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole
SMILESCC(C)(C)CSCCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C14H26N2S/c1-13(2,3)10-17-8-7-11-9-12(16-15-11)14(4,5)6/h9H,7-8,10H2,1-6H3,(H,15,16)
InChIKeyMPEAESSQUUARRL-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.03
Rot. Bonds4

About 3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole

3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole (PubChem CID 58263483) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole
PubChem CID58263483
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole
SMILESCC(C)(C)CSCCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C14H26N2S/c1-13(2,3)10-17-8-7-11-9-12(16-15-11)14(4,5)6/h9H,7-8,10H2,1-6H3,(H,15,16)
InChIKeyMPEAESSQUUARRL-UHFFFAOYSA-N
XLogP4.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole?
The IUPAC name of 3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole (CID 58263483) is 3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole is CC(C)(C)CSCCc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of 3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole?
The InChIKey is MPEAESSQUUARRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-13(2,3)10-17-8-7-11-9-12(16-15-11)14(4,5)6/h9H,7-8,10H2,1-6H3,(H,15,16).
What are the key properties of 3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole?
3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole has a molecular weight of 254.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1H-pyrazole is sourced from PubChem (CID 58263483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).