3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride

C13H21ClN4O — CID 119636568

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
SMILESCCn1cc(C(=O)N2CCC3CCC(C2)N3)cn1.Cl
InChIInChI=1S/C13H20N4O.ClH/c1-2-17-8-10(7-14-17)13(18)16-6-5-11-3-4-12(9-16)15-11;/h7-8,11-12,15H,2-6,9H2,1H3;1H
InChIKeyAZSSZKJAPRMOGK-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.29
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride (PubChem CID 119636568) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
PubChem CID119636568
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
SMILESCCn1cc(C(=O)N2CCC3CCC(C2)N3)cn1.Cl
InChIInChI=1S/C13H20N4O.ClH/c1-2-17-8-10(7-14-17)13(18)16-6-5-11-3-4-12(9-16)15-11;/h7-8,11-12,15H,2-6,9H2,1H3;1H
InChIKeyAZSSZKJAPRMOGK-UHFFFAOYSA-N
XLogP1.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636679
[(3S)-3-aminopyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 119934311
(1-tert-butylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635107
(1-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 83883921
[1-(4-chlorophenyl)pyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638145
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
(1-ethylpyrazol-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396309
[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 124953187
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
CID 107973543
(1-ethylpyrazol-4-yl)-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methanone
CID 124955870
(1-ethylpyrazol-4-yl)-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124980360

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride (CID 119636568) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride is CCn1cc(C(=O)N2CCC3CCC(C2)N3)cn1.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride?
The InChIKey is AZSSZKJAPRMOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.ClH/c1-2-17-8-10(7-14-17)13(18)16-6-5-11-3-4-12(9-16)15-11;/h7-8,11-12,15H,2-6,9H2,1H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119636568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).