3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C17H23ClN4 — CID 119927302

IUPAC3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.c1ccc(-n2cc(CN3CCC4CCC(C3)N4)cn2)cc1
InChIInChI=1S/C17H22N4.ClH/c1-2-4-17(5-3-1)21-12-14(10-18-21)11-20-9-8-15-6-7-16(13-20)19-15;/h1-5,10,12,15-16,19H,6-9,11,13H2;1H
InChIKeyONCKSYXHLXVIQX-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.62
Rot. Bonds3

About 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119927302) has the molecular formula C17H23ClN4 and a molecular weight of 318.85 g/mol. Its IUPAC name is 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119927302
Molecular FormulaC17H23ClN4
Molecular Weight318.85 g/mol
Exact Mass318.16
IUPAC Name3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.c1ccc(-n2cc(CN3CCC4CCC(C3)N4)cn2)cc1
InChIInChI=1S/C17H22N4.ClH/c1-2-4-17(5-3-1)21-12-14(10-18-21)11-20-9-8-15-6-7-16(13-20)19-15;/h1-5,10,12,15-16,19H,6-9,11,13H2;1H
InChIKeyONCKSYXHLXVIQX-UHFFFAOYSA-N
XLogP2.62
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 119635103
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119635459
N-methyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119923189
2-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648302
3-ethyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine
CID 81450320
N-(cyclopropylmethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119926338
N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine
CID 50970087
[3-[[(3R)-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97124598
3-[methyl-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]amino]propan-1-ol
CID 111381422
(4-fluorophenyl)-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 110170343
3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927603

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119927302) is 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.c1ccc(-n2cc(CN3CCC4CCC(C3)N4)cn2)cc1.
What is the InChIKey of 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is ONCKSYXHLXVIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4.ClH/c1-2-4-17(5-3-1)21-12-14(10-18-21)11-20-9-8-15-6-7-16(13-20)19-15;/h1-5,10,12,15-16,19H,6-9,11,13H2;1H.
What are the key properties of 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 318.85 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119927302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).