[3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone

C18H25N5O4 — CID 91909988

IUPAC[3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCC(c2nc(CCOCC3CCOCC3)no2)C1
InChIInChI=1S/C18H25N5O4/c24-18(15-1-6-19-21-15)23-7-2-14(11-23)17-20-16(22-27-17)5-10-26-12-13-3-8-25-9-4-13/h1,6,13-14H,2-5,7-12H2,(H,19,21)
InChIKeyKNFMHQKGDHMLPY-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.41
Rot. Bonds7

About [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone

[3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 91909988) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID91909988
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name[3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCC(c2nc(CCOCC3CCOCC3)no2)C1
InChIInChI=1S/C18H25N5O4/c24-18(15-1-6-19-21-15)23-7-2-14(11-23)17-20-16(22-27-17)5-10-26-12-13-3-8-25-9-4-13/h1,6,13-14H,2-5,7-12H2,(H,19,21)
InChIKeyKNFMHQKGDHMLPY-UHFFFAOYSA-N
XLogP1.41
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 91909988) is [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCC(c2nc(CCOCC3CCOCC3)no2)C1.
What is the InChIKey of [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is KNFMHQKGDHMLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c24-18(15-1-6-19-21-15)23-7-2-14(11-23)17-20-16(22-27-17)5-10-26-12-13-3-8-25-9-4-13/h1,6,13-14H,2-5,7-12H2,(H,19,21).
What are the key properties of [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
[3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 375.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-(oxan-4-ylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 91909988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).