1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde

C17H17N5O2 — CID 169192756

IUPAC1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde
SMILESCCn1cc(-c2nc(N3CCCc4cc(C=O)ccc43)no2)cn1
InChIInChI=1S/C17H17N5O2/c1-2-21-10-14(9-18-21)16-19-17(20-24-16)22-7-3-4-13-8-12(11-23)5-6-15(13)22/h5-6,8-11H,2-4,7H2,1H3
InChIKeyKSIABMVCZMYOLH-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.85
Rot. Bonds4

About 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde

1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde (PubChem CID 169192756) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde.

Molecular Properties

Compound Name1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde
PubChem CID169192756
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde
SMILESCCn1cc(-c2nc(N3CCCc4cc(C=O)ccc43)no2)cn1
InChIInChI=1S/C17H17N5O2/c1-2-21-10-14(9-18-21)16-19-17(20-24-16)22-7-3-4-13-8-12(11-23)5-6-15(13)22/h5-6,8-11H,2-4,7H2,1H3
InChIKeyKSIABMVCZMYOLH-UHFFFAOYSA-N
XLogP2.85
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde?
The IUPAC name of 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde (CID 169192756) is 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde.
What is the SMILES notation for 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde?
The canonical SMILES for 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde is CCn1cc(-c2nc(N3CCCc4cc(C=O)ccc43)no2)cn1.
What is the InChIKey of 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde?
The InChIKey is KSIABMVCZMYOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-2-21-10-14(9-18-21)16-19-17(20-24-16)22-7-3-4-13-8-12(11-23)5-6-15(13)22/h5-6,8-11H,2-4,7H2,1H3.
What are the key properties of 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde?
1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde has a molecular weight of 323.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinoline-6-carbaldehyde is sourced from PubChem (CID 169192756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).