1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole

C14H22N4S — CID 12068444

IUPAC1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCSCCn2nc(C)cc2C)n1
InChIInChI=1S/C14H22N4S/c1-11-9-13(3)17(15-11)5-7-19-8-6-18-14(4)10-12(2)16-18/h9-10H,5-8H2,1-4H3
InChIKeySHOWVMXLBXUGTG-UHFFFAOYSA-N
MW278.43 g/mol
LogP2.75
Rot. Bonds6

About 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole

1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole (PubChem CID 12068444) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole
PubChem CID12068444
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCSCCn2nc(C)cc2C)n1
InChIInChI=1S/C14H22N4S/c1-11-9-13(3)17(15-11)5-7-19-8-6-18-14(4)10-12(2)16-18/h9-10H,5-8H2,1-4H3
InChIKeySHOWVMXLBXUGTG-UHFFFAOYSA-N
XLogP2.75
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole (CID 12068444) is 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole is Cc1cc(C)n(CCSCCn2nc(C)cc2C)n1.
What is the InChIKey of 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole?
The InChIKey is SHOWVMXLBXUGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-11-9-13(3)17(15-11)5-7-19-8-6-18-14(4)10-12(2)16-18/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole?
1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole has a molecular weight of 278.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 12068444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).