9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

C20H27N3O3 — CID 110196173

IUPAC9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCOc1ccccc1-c1[nH]ncc1CN1CCC2(CC1)CC(O)CCO2
InChIInChI=1S/C20H27N3O3/c1-25-18-5-3-2-4-17(18)19-15(13-21-22-19)14-23-9-7-20(8-10-23)12-16(24)6-11-26-20/h2-5,13,16,24H,6-12,14H2,1H3,(H,21,22)
InChIKeyXWXTXBISVWVETF-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.59
Rot. Bonds4

About 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 110196173) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID110196173
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCOc1ccccc1-c1[nH]ncc1CN1CCC2(CC1)CC(O)CCO2
InChIInChI=1S/C20H27N3O3/c1-25-18-5-3-2-4-17(18)19-15(13-21-22-19)14-23-9-7-20(8-10-23)12-16(24)6-11-26-20/h2-5,13,16,24H,6-12,14H2,1H3,(H,21,22)
InChIKeyXWXTXBISVWVETF-UHFFFAOYSA-N
XLogP2.59
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 110196173) is 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is COc1ccccc1-c1[nH]ncc1CN1CCC2(CC1)CC(O)CCO2.
What is the InChIKey of 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is XWXTXBISVWVETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-25-18-5-3-2-4-17(18)19-15(13-21-22-19)14-23-9-7-20(8-10-23)12-16(24)6-11-26-20/h2-5,13,16,24H,6-12,14H2,1H3,(H,21,22).
What are the key properties of 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 357.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 110196173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).