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

C18H29N3O3 — CID 70755744

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCc1c(C)n[nH]c1C)CC2
InChIInChI=1S/C18H29N3O3/c1-12-14(13(2)20-19-12)5-6-16(23)21-9-7-18(8-10-21)15(22)11-17(18,3)24-4/h15,22H,5-11H2,1-4H3,(H,19,20)/t15-,17+/m1/s1
InChIKeyZXDAILZSNYRMLQ-WBVHZDCISA-N
MW335.45 g/mol
LogP1.74
Rot. Bonds4

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

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one (PubChem CID 70755744) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one
PubChem CID70755744
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCc1c(C)n[nH]c1C)CC2
InChIInChI=1S/C18H29N3O3/c1-12-14(13(2)20-19-12)5-6-16(23)21-9-7-18(8-10-21)15(22)11-17(18,3)24-4/h15,22H,5-11H2,1-4H3,(H,19,20)/t15-,17+/m1/s1
InChIKeyZXDAILZSNYRMLQ-WBVHZDCISA-N
XLogP1.74
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one (CID 70755744) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one is CO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCc1c(C)n[nH]c1C)CC2.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The InChIKey is ZXDAILZSNYRMLQ-WBVHZDCISA-N. The full InChI is InChI=1S/C18H29N3O3/c1-12-14(13(2)20-19-12)5-6-16(23)21-9-7-18(8-10-21)15(22)11-17(18,3)24-4/h15,22H,5-11H2,1-4H3,(H,19,20)/t15-,17+/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one has a molecular weight of 335.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one is sourced from PubChem (CID 70755744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).