[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid

C17H27N3O6 — CID 146454338

IUPAC[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid
SMILESCCOCCCOc1nn(C2CCC3(CC2)OCCO3)cc1NC(=O)O
InChIInChI=1S/C17H27N3O6/c1-2-23-8-3-9-24-15-14(18-16(21)22)12-20(19-15)13-4-6-17(7-5-13)25-10-11-26-17/h12-13,18H,2-11H2,1H3,(H,21,22)
InChIKeyQGMUEQZBJAVHDU-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.64
Rot. Bonds8

About [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid

[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid (PubChem CID 146454338) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid
PubChem CID146454338
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid
SMILESCCOCCCOc1nn(C2CCC3(CC2)OCCO3)cc1NC(=O)O
InChIInChI=1S/C17H27N3O6/c1-2-23-8-3-9-24-15-14(18-16(21)22)12-20(19-15)13-4-6-17(7-5-13)25-10-11-26-17/h12-13,18H,2-11H2,1H3,(H,21,22)
InChIKeyQGMUEQZBJAVHDU-UHFFFAOYSA-N
XLogP2.64
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
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 [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid?
The IUPAC name of [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid (CID 146454338) is [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid.
What is the SMILES notation for [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid?
The canonical SMILES for [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid is CCOCCCOc1nn(C2CCC3(CC2)OCCO3)cc1NC(=O)O.
What is the InChIKey of [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid?
The InChIKey is QGMUEQZBJAVHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-2-23-8-3-9-24-15-14(18-16(21)22)12-20(19-15)13-4-6-17(7-5-13)25-10-11-26-17/h12-13,18H,2-11H2,1H3,(H,21,22).
What are the key properties of [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid?
[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid has a molecular weight of 369.42 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 146454338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).