(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone

C16H25N3O3 — CID 97100859

IUPAC(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCCO[C@H]1C[C@H](O)C12CCN(C(=O)c1cn(C)nc1C)CC2
InChIInChI=1S/C16H25N3O3/c1-4-22-14-9-13(20)16(14)5-7-19(8-6-16)15(21)12-10-18(3)17-11(12)2/h10,13-14,20H,4-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyVOITXMSJSROMLR-KBPBESRZSA-N
MW307.39 g/mol
LogP1.12
Rot. Bonds3

About (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone

(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 97100859) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID97100859
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCCO[C@H]1C[C@H](O)C12CCN(C(=O)c1cn(C)nc1C)CC2
InChIInChI=1S/C16H25N3O3/c1-4-22-14-9-13(20)16(14)5-7-19(8-6-16)15(21)12-10-18(3)17-11(12)2/h10,13-14,20H,4-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyVOITXMSJSROMLR-KBPBESRZSA-N
XLogP1.12
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 124627681
(3-chloro-2-methylphenyl)-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 124627683
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 97100810
[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 97100812
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-2-hydroxyphenyl)methanone
CID 124623467
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97216206
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97216105
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(1-ethylpyrazol-4-yl)methanone
CID 71929955
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(5-methyl-3-pyridinyl)methanone
CID 111470335
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(3-methylfuran-2-yl)methanone
CID 97100801
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-pyridin-3-ylmethanone
CID 97100846
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-indazol-3-yl)methanone
CID 97216094

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone (CID 97100859) is (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone is CCO[C@H]1C[C@H](O)C12CCN(C(=O)c1cn(C)nc1C)CC2.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is VOITXMSJSROMLR-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-22-14-9-13(20)16(14)5-7-19(8-6-16)15(21)12-10-18(3)17-11(12)2/h10,13-14,20H,4-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 307.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 97100859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).