(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

C20H25N3O3 — CID 155996778

IUPAC(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESCCc1[nH]nc(C(=O)N2C[C@@H](O)[C@@]3(C[C@@H](c4ccccc4)CO3)C2)c1C
InChIInChI=1S/C20H25N3O3/c1-3-16-13(2)18(22-21-16)19(25)23-10-17(24)20(12-23)9-15(11-26-20)14-7-5-4-6-8-14/h4-8,15,17,24H,3,9-12H2,1-2H3,(H,21,22)/t15-,17-,20-/m1/s1
InChIKeyUBXVYWPSGYLGFW-WRWLIDTKSA-N
MW355.44 g/mol
LogP2.04
Rot. Bonds3

About (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (PubChem CID 155996778) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
PubChem CID155996778
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESCCc1[nH]nc(C(=O)N2C[C@@H](O)[C@@]3(C[C@@H](c4ccccc4)CO3)C2)c1C
InChIInChI=1S/C20H25N3O3/c1-3-16-13(2)18(22-21-16)19(25)23-10-17(24)20(12-23)9-15(11-26-20)14-7-5-4-6-8-14/h4-8,15,17,24H,3,9-12H2,1-2H3,(H,21,22)/t15-,17-,20-/m1/s1
InChIKeyUBXVYWPSGYLGFW-WRWLIDTKSA-N
XLogP2.04
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The IUPAC name of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (CID 155996778) is (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.
What is the SMILES notation for (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The canonical SMILES for (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is CCc1[nH]nc(C(=O)N2C[C@@H](O)[C@@]3(C[C@@H](c4ccccc4)CO3)C2)c1C.
What is the InChIKey of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The InChIKey is UBXVYWPSGYLGFW-WRWLIDTKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-16-13(2)18(22-21-16)19(25)23-10-17(24)20(12-23)9-15(11-26-20)14-7-5-4-6-8-14/h4-8,15,17,24H,3,9-12H2,1-2H3,(H,21,22)/t15-,17-,20-/m1/s1.
What are the key properties of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,5R,9R)-9-hydroxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is sourced from PubChem (CID 155996778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).