[3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C17H22ClN3O3 — CID 85497779

IUPAC[3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(C1CNNC1c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H22ClN3O3/c18-13-3-1-12(2-4-13)15-14(11-19-20-15)16(22)21-7-5-17(6-8-21)23-9-10-24-17/h1-4,14-15,19-20H,5-11H2
InChIKeyXKKAVABQMYHVRB-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.47
Rot. Bonds2

About [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 85497779) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID85497779
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name[3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(C1CNNC1c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H22ClN3O3/c18-13-3-1-12(2-4-13)15-14(11-19-20-15)16(22)21-7-5-17(6-8-21)23-9-10-24-17/h1-4,14-15,19-20H,5-11H2
InChIKeyXKKAVABQMYHVRB-UHFFFAOYSA-N
XLogP1.47
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 85497779) is [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(C1CNNC1c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is XKKAVABQMYHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c18-13-3-1-12(2-4-13)15-14(11-19-20-15)16(22)21-7-5-17(6-8-21)23-9-10-24-17/h1-4,14-15,19-20H,5-11H2.
What are the key properties of [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 351.83 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 85497779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).