3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde

C20H18N4O2 — CID 90356079

IUPAC3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCc1cc(C=O)ccc1-c1noc(-c2ccc3c(cnn3C(C)C)c2)n1
InChIInChI=1S/C20H18N4O2/c1-12(2)24-18-7-5-15(9-16(18)10-21-24)20-22-19(23-26-20)17-6-4-14(11-25)8-13(17)3/h4-12H,1-3H3
InChIKeyWBRURWGGOQGSBE-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.46
Rot. Bonds4

About 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde

3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde (PubChem CID 90356079) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde
PubChem CID90356079
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCc1cc(C=O)ccc1-c1noc(-c2ccc3c(cnn3C(C)C)c2)n1
InChIInChI=1S/C20H18N4O2/c1-12(2)24-18-7-5-15(9-16(18)10-21-24)20-22-19(23-26-20)17-6-4-14(11-25)8-13(17)3/h4-12H,1-3H3
InChIKeyWBRURWGGOQGSBE-UHFFFAOYSA-N
XLogP4.46
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 9976750
CID 9976750
CID 10383965
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CID 57391213
CID 57391213
CID 57396479
CID 57396479
CID 57398267
CID 57398267
CID 57401701
CID 57401701
CID 46829741
CID 46829741
CID 57391212
CID 57391212
CID 165112472
CID 165112472
CID 53138519
CID 53138519
CID 156494034
CID 156494034
CID 156494516
CID 156494516

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
The IUPAC name of 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde (CID 90356079) is 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde.
What is the SMILES notation for 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
The canonical SMILES for 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde is Cc1cc(C=O)ccc1-c1noc(-c2ccc3c(cnn3C(C)C)c2)n1.
What is the InChIKey of 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
The InChIKey is WBRURWGGOQGSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-12(2)24-18-7-5-15(9-16(18)10-21-24)20-22-19(23-26-20)17-6-4-14(11-25)8-13(17)3/h4-12H,1-3H3.
What are the key properties of 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde has a molecular weight of 346.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde is sourced from PubChem (CID 90356079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).