(1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone

C23H27N5O3 — CID 91912413

IUPAC(1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
SMILESCCn1ccc(C(=O)N2CC(c3nnc(-c4ccc(C)cc4)o3)C3(CCOCC3)C2)n1
InChIInChI=1S/C23H27N5O3/c1-3-28-11-8-19(26-28)22(29)27-14-18(23(15-27)9-12-30-13-10-23)21-25-24-20(31-21)17-6-4-16(2)5-7-17/h4-8,11,18H,3,9-10,12-15H2,1-2H3
InChIKeyOBRFPSWZENPADS-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.30
Rot. Bonds4

About (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone

(1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone (PubChem CID 91912413) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
PubChem CID91912413
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
SMILESCCn1ccc(C(=O)N2CC(c3nnc(-c4ccc(C)cc4)o3)C3(CCOCC3)C2)n1
InChIInChI=1S/C23H27N5O3/c1-3-28-11-8-19(26-28)22(29)27-14-18(23(15-27)9-12-30-13-10-23)21-25-24-20(31-21)17-6-4-16(2)5-7-17/h4-8,11,18H,3,9-10,12-15H2,1-2H3
InChIKeyOBRFPSWZENPADS-UHFFFAOYSA-N
XLogP3.30
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone (CID 91912413) is (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone is CCn1ccc(C(=O)N2CC(c3nnc(-c4ccc(C)cc4)o3)C3(CCOCC3)C2)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The InChIKey is OBRFPSWZENPADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-28-11-8-19(26-28)22(29)27-14-18(23(15-27)9-12-30-13-10-23)21-25-24-20(31-21)17-6-4-16(2)5-7-17/h4-8,11,18H,3,9-10,12-15H2,1-2H3.
What are the key properties of (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
(1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone has a molecular weight of 421.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 91912413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).