3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

C13H22N4 — CID 103815562

IUPAC3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCn1cc(CCN2CCC3CCC(C2)N3)cn1
InChIInChI=1S/C13H22N4/c1-16-9-11(8-14-16)4-6-17-7-5-12-2-3-13(10-17)15-12/h8-9,12-13,15H,2-7,10H2,1H3
InChIKeySOGINTGKIYCPDK-UHFFFAOYSA-N
MW234.35 g/mol
LogP0.79
Rot. Bonds3

About 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 103815562) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID103815562
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCn1cc(CCN2CCC3CCC(C2)N3)cn1
InChIInChI=1S/C13H22N4/c1-16-9-11(8-14-16)4-6-17-7-5-12-2-3-13(10-17)15-12/h8-9,12-13,15H,2-7,10H2,1H3
InChIKeySOGINTGKIYCPDK-UHFFFAOYSA-N
XLogP0.79
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 103015270
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid
CID 103004943
2-methyl-N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 80689417
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide
CID 103002659
(3R)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 97004575
3-cyclopropyl-3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]piperazine
CID 103016188
2-(chloromethyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]morpholine
CID 103015288
1-[(1-methylpyrazol-4-yl)methyl]-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
CID 45205063
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpiperazine
CID 103016180
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propyl-1,4-diazepane
CID 103016702
3-[1-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 113284725
3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927302

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (CID 103815562) is 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is Cn1cc(CCN2CCC3CCC(C2)N3)cn1.
What is the InChIKey of 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is SOGINTGKIYCPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-16-9-11(8-14-16)4-6-17-7-5-12-2-3-13(10-17)15-12/h8-9,12-13,15H,2-7,10H2,1H3.
What are the key properties of 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 234.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 103815562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).