3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

C17H27N3O3 — CID 70758097

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1n[nH]c(C)c1C)CC2
InChIInChI=1S/C17H27N3O3/c1-11-12(2)18-19-13(11)4-5-16(22)20-8-6-17(7-9-20)14(21)10-15(17)23-3/h14-15,21H,4-10H2,1-3H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyDYMWKVBXRKUPKD-CABCVRRESA-N
MW321.42 g/mol
LogP1.35
Rot. Bonds4

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one (PubChem CID 70758097) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
PubChem CID70758097
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1n[nH]c(C)c1C)CC2
InChIInChI=1S/C17H27N3O3/c1-11-12(2)18-19-13(11)4-5-16(22)20-8-6-17(7-9-20)14(21)10-15(17)23-3/h14-15,21H,4-10H2,1-3H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyDYMWKVBXRKUPKD-CABCVRRESA-N
XLogP1.35
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one (CID 70758097) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one is CO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1n[nH]c(C)c1C)CC2.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The InChIKey is DYMWKVBXRKUPKD-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11-12(2)18-19-13(11)4-5-16(22)20-8-6-17(7-9-20)14(21)10-15(17)23-3/h14-15,21H,4-10H2,1-3H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one has a molecular weight of 321.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one is sourced from PubChem (CID 70758097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).