6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane

C11H18N4S — CID 142326672

IUPAC6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCSN1CC2CC(C1)N2Cc1cnn(C)c1
InChIInChI=1S/C11H18N4S/c1-13-5-9(4-12-13)6-15-10-3-11(15)8-14(7-10)16-2/h4-5,10-11H,3,6-8H2,1-2H3
InChIKeyHCDFGBBQWOVVJF-UHFFFAOYSA-N
MW238.36 g/mol
LogP0.96
Rot. Bonds3

About 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane

6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 142326672) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID142326672
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCSN1CC2CC(C1)N2Cc1cnn(C)c1
InChIInChI=1S/C11H18N4S/c1-13-5-9(4-12-13)6-15-10-3-11(15)8-14(7-10)16-2/h4-5,10-11H,3,6-8H2,1-2H3
InChIKeyHCDFGBBQWOVVJF-UHFFFAOYSA-N
XLogP0.96
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane (CID 142326672) is 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane is CSN1CC2CC(C1)N2Cc1cnn(C)c1.
What is the InChIKey of 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is HCDFGBBQWOVVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-13-5-9(4-12-13)6-15-10-3-11(15)8-14(7-10)16-2/h4-5,10-11H,3,6-8H2,1-2H3.
What are the key properties of 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane?
6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 238.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 142326672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).