3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride

C18H23ClN4O — CID 119635571

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3CCC4CCC(C3)N4)[nH]n2)cc1.Cl
InChIInChI=1S/C18H22N4O.ClH/c1-12-2-4-13(5-3-12)16-10-17(21-20-16)18(23)22-9-8-14-6-7-15(11-22)19-14;/h2-5,10,14-15,19H,6-9,11H2,1H3,(H,20,21);1H
InChIKeyBADBHMZFQKQVKU-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.77
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride (PubChem CID 119635571) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
PubChem CID119635571
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3CCC4CCC(C3)N4)[nH]n2)cc1.Cl
InChIInChI=1S/C18H22N4O.ClH/c1-12-2-4-13(5-3-12)16-10-17(21-20-16)18(23)22-9-8-14-6-7-15(11-22)19-14;/h2-5,10,14-15,19H,6-9,11H2,1H3,(H,20,21);1H
InChIKeyBADBHMZFQKQVKU-UHFFFAOYSA-N
XLogP2.77
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride with MolForge

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119636722
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone
CID 119637803
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 163340316
[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119409300
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
CID 81483355
1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid
CID 74246250
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
CID 97274526
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone
CID 100634778
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 154833106

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride (CID 119635571) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride is Cc1ccc(-c2cc(C(=O)N3CCC4CCC(C3)N4)[nH]n2)cc1.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The InChIKey is BADBHMZFQKQVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.ClH/c1-12-2-4-13(5-3-12)16-10-17(21-20-16)18(23)22-9-8-14-6-7-15(11-22)19-14;/h2-5,10,14-15,19H,6-9,11H2,1H3,(H,20,21);1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 119635571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).