1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone

C10H13N3O2 — CID 129353175

IUPAC1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C10H13N3O2/c14-10(6-12-3-1-2-11-12)13-5-9-4-8(13)7-15-9/h1-3,8-9H,4-7H2/t8-,9+/m0/s1
InChIKeyYCQWVPAFNHYFDD-DTWKUNHWSA-N
MW207.23 g/mol
LogP-0.12
Rot. Bonds2

About 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone

1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone (PubChem CID 129353175) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone
PubChem CID129353175
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C10H13N3O2/c14-10(6-12-3-1-2-11-12)13-5-9-4-8(13)7-15-9/h1-3,8-9H,4-7H2/t8-,9+/m0/s1
InChIKeyYCQWVPAFNHYFDD-DTWKUNHWSA-N
XLogP-0.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone with MolForge

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Related Compounds

(2S,4S)-4-hydroxy-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 28790215
(2S)-4-hydroxy-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 61153555
2-(methylamino)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
CID 121202011
1-(3-hydroxyazetidin-1-yl)-2-pyrazol-1-ylethanone
CID 63106745
1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 118104170
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 61410629
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CID 42886235
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
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CID 90508652
1-[2-(1-aminoethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
CID 81483915
(4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139983
1-piperazin-1-yl-2-pyrazol-1-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone (CID 129353175) is 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1C[C@H]2C[C@H]1CO2.
What is the InChIKey of 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone?
The InChIKey is YCQWVPAFNHYFDD-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H13N3O2/c14-10(6-12-3-1-2-11-12)13-5-9-4-8(13)7-15-9/h1-3,8-9H,4-7H2/t8-,9+/m0/s1.
What are the key properties of 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone?
1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone has a molecular weight of 207.23 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 129353175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).