3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

C13H22N4 — CID 113284725

IUPAC3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(c1cnn(C)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H22N4/c1-10(11-7-14-16(2)8-11)17-6-5-12-3-4-13(9-17)15-12/h7-8,10,12-13,15H,3-6,9H2,1-2H3
InChIKeyFVUSZQMRKMKSBC-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.31
Rot. Bonds2

About 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 113284725) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID113284725
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(c1cnn(C)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H22N4/c1-10(11-7-14-16(2)8-11)17-6-5-12-3-4-13(9-17)15-12/h7-8,10,12-13,15H,3-6,9H2,1-2H3
InChIKeyFVUSZQMRKMKSBC-UHFFFAOYSA-N
XLogP1.31
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (CID 113284725) is 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is CC(c1cnn(C)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is FVUSZQMRKMKSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-10(11-7-14-16(2)8-11)17-6-5-12-3-4-13(9-17)15-12/h7-8,10,12-13,15H,3-6,9H2,1-2H3.
What are the key properties of 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 234.35 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 113284725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).