2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde

C20H22N2O4 — CID 123465813

IUPAC2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1OCC12CCOCC1C2c1ccnn1C1CC1
InChIInChI=1S/C20H22N2O4/c23-10-14-17(24)2-1-3-18(14)26-12-20-7-9-25-11-15(20)19(20)16-6-8-21-22(16)13-4-5-13/h1-3,6,8,10,13,15,19,24H,4-5,7,9,11-12H2
InChIKeyLAMYJPUUCNSDKH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.94
Rot. Bonds6

About 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde

2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde (PubChem CID 123465813) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde
PubChem CID123465813
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1OCC12CCOCC1C2c1ccnn1C1CC1
InChIInChI=1S/C20H22N2O4/c23-10-14-17(24)2-1-3-18(14)26-12-20-7-9-25-11-15(20)19(20)16-6-8-21-22(16)13-4-5-13/h1-3,6,8,10,13,15,19,24H,4-5,7,9,11-12H2
InChIKeyLAMYJPUUCNSDKH-UHFFFAOYSA-N
XLogP2.94
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-cyclopropylpyrazol-3-yl)oxan-4-yl]methoxy]-6-hydroxybenzaldehyde
CID 139562123
2-[[5-(2-cyclopropylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
CID 90448315
2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde
CID 86295210
2-fluoro-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde
CID 123427593
2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde
CID 123219615
2-[(3S)-3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464571
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572
(2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 90448285
2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde
CID 118072799
ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde
CID 145045372
2-[[(3S)-4-(2-formylbenzoyl)morpholin-3-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525169
2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
CID 90456903

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde?
The IUPAC name of 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde (CID 123465813) is 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde.
What is the SMILES notation for 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde?
The canonical SMILES for 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde is O=Cc1c(O)cccc1OCC12CCOCC1C2c1ccnn1C1CC1.
What is the InChIKey of 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde?
The InChIKey is LAMYJPUUCNSDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-10-14-17(24)2-1-3-18(14)26-12-20-7-9-25-11-15(20)19(20)16-6-8-21-22(16)13-4-5-13/h1-3,6,8,10,13,15,19,24H,4-5,7,9,11-12H2.
What are the key properties of 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde?
2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde has a molecular weight of 354.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-cyclopropylpyrazol-3-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]methoxy]-6-hydroxybenzaldehyde is sourced from PubChem (CID 123465813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).