(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C18H22N4O — CID 119636679

IUPAC(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H22N4O/c23-18(21-9-8-16-6-7-17(13-21)20-16)15-10-19-22(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,16-17,20H,6-9,11,13H2
InChIKeyNNPDXSYQOYOOTM-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.90
Rot. Bonds3

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

(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 119636679) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID119636679
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H22N4O/c23-18(21-9-8-16-6-7-17(13-21)20-16)15-10-19-22(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,16-17,20H,6-9,11,13H2
InChIKeyNNPDXSYQOYOOTM-UHFFFAOYSA-N
XLogP1.90
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
CID 119636568
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
(1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97126462
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
(1-benzylpyrazol-4-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70718443
(1-benzylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489971
(1-benzyl-5-ethylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637530
(1-benzylpyrazol-4-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698614
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-benzylpyrazol-4-yl)methanone
CID 45220798
[1-(4-chlorophenyl)pyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638145
(1-tert-butylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635107
(1-benzylpyrazol-4-yl)-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51937170

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 119636679) is (1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is O=C(c1cnn(Cc2ccccc2)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of (1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is NNPDXSYQOYOOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(21-9-8-16-6-7-17(13-21)20-16)15-10-19-22(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,16-17,20H,6-9,11,13H2.
What are the key properties of (1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 310.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 119636679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).