5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane

C15H23N3O2 — CID 131647231

IUPAC5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESC=CCOC1C2CCC1N(Cc1cnn(C)c1)CCO2
InChIInChI=1S/C15H23N3O2/c1-3-7-20-15-13-4-5-14(15)19-8-6-18(13)11-12-9-16-17(2)10-12/h3,9-10,13-15H,1,4-8,11H2,2H3
InChIKeyIMQPGGYUBDIQBN-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.35
Rot. Bonds5

About 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane

5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 131647231) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID131647231
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESC=CCOC1C2CCC1N(Cc1cnn(C)c1)CCO2
InChIInChI=1S/C15H23N3O2/c1-3-7-20-15-13-4-5-14(15)19-8-6-18(13)11-12-9-16-17(2)10-12/h3,9-10,13-15H,1,4-8,11H2,2H3
InChIKeyIMQPGGYUBDIQBN-UHFFFAOYSA-N
XLogP1.35
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98811884
5-[(1-methylpyrazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842038
5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131647917
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124816025
[(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 97403448
[(4aS,7S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 98819855
4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131645075
(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124821650
9-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131655311
(4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 125256334
N,N-dimethyl-2-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]acetamide
CID 131641887
2-[[(4aR,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-N,N-dimethylacetamide
CID 98815906

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane (CID 131647231) is 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane is C=CCOC1C2CCC1N(Cc1cnn(C)c1)CCO2.
What is the InChIKey of 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is IMQPGGYUBDIQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-7-20-15-13-4-5-14(15)19-8-6-18(13)11-12-9-16-17(2)10-12/h3,9-10,13-15H,1,4-8,11H2,2H3.
What are the key properties of 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 277.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 131647231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).