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

C18H22N4O2 — CID 119636197

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
SMILESCOc1ccc(-c2[nH]ncc2C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C18H22N4O2/c1-24-15-6-2-12(3-7-15)17-16(10-19-21-17)18(23)22-9-8-13-4-5-14(11-22)20-13/h2-3,6-7,10,13-14,20H,4-5,8-9,11H2,1H3,(H,19,21)
InChIKeyDHBUHBMNVIWIAO-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.05
Rot. Bonds3

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

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 119636197) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
PubChem CID119636197
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
SMILESCOc1ccc(-c2[nH]ncc2C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C18H22N4O2/c1-24-15-6-2-12(3-7-15)17-16(10-19-21-17)18(23)22-9-8-13-4-5-14(11-22)20-13/h2-3,6-7,10,13-14,20H,4-5,8-9,11H2,1H3,(H,19,21)
InChIKeyDHBUHBMNVIWIAO-UHFFFAOYSA-N
XLogP2.05
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119378470
[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489278
(3-ethylazetidin-1-yl)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 167850096
[3-(1-aminoethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 119593887
3-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124689327
1-[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119923
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride
CID 119636013
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119638007
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone
CID 119635753
[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-(2-methyl-4-phenylpyrrolidin-1-yl)methanone
CID 70921389
(4-aminopiperidin-1-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 139023916

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone (CID 119636197) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone is COc1ccc(-c2[nH]ncc2C(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is DHBUHBMNVIWIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-15-6-2-12(3-7-15)17-16(10-19-21-17)18(23)22-9-8-13-4-5-14(11-22)20-13/h2-3,6-7,10,13-14,20H,4-5,8-9,11H2,1H3,(H,19,21).
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 326.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 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-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 119636197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).