[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C22H28FN3O4 — CID 91907736

IUPAC[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCOCCOC1CCOC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)C1
InChIInChI=1S/C22H28FN3O4/c1-28-12-13-29-18-6-11-30-22(15-18)7-9-26(10-8-22)21(27)20-14-19(24-25-20)16-2-4-17(23)5-3-16/h2-5,14,18H,6-13,15H2,1H3,(H,24,25)
InChIKeyMDBZGXBBXQNKTR-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.03
Rot. Bonds6

About [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 91907736) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID91907736
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCOCCOC1CCOC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)C1
InChIInChI=1S/C22H28FN3O4/c1-28-12-13-29-18-6-11-30-22(15-18)7-9-26(10-8-22)21(27)20-14-19(24-25-20)16-2-4-17(23)5-3-16/h2-5,14,18H,6-13,15H2,1H3,(H,24,25)
InChIKeyMDBZGXBBXQNKTR-UHFFFAOYSA-N
XLogP3.03
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 91907736) is [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is COCCOC1CCOC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)C1.
What is the InChIKey of [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is MDBZGXBBXQNKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-28-12-13-29-18-6-11-30-22(15-18)7-9-26(10-8-22)21(27)20-14-19(24-25-20)16-2-4-17(23)5-3-16/h2-5,14,18H,6-13,15H2,1H3,(H,24,25).
What are the key properties of [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 417.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 91907736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).