3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

C18H27N3O4 — CID 70740338

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)c1C
InChIInChI=1S/C18H27N3O4/c1-11-17(13(3)22)12(2)21(19-11)7-4-16(25)20-8-5-18(6-9-20)14(23)10-15(18)24/h14-15,23-24H,4-10H2,1-3H3/t14-,15+
InChIKeyVRLKOLGHDSZPTO-GASCZTMLSA-N
MW349.43 g/mol
LogP0.83
Rot. Bonds4

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one (PubChem CID 70740338) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
PubChem CID70740338
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)c1C
InChIInChI=1S/C18H27N3O4/c1-11-17(13(3)22)12(2)21(19-11)7-4-16(25)20-8-5-18(6-9-20)14(23)10-15(18)24/h14-15,23-24H,4-10H2,1-3H3/t14-,15+
InChIKeyVRLKOLGHDSZPTO-GASCZTMLSA-N
XLogP0.83
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one (CID 70740338) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one is CC(=O)c1c(C)nn(CCC(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The InChIKey is VRLKOLGHDSZPTO-GASCZTMLSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-11-17(13(3)22)12(2)21(19-11)7-4-16(25)20-8-5-18(6-9-20)14(23)10-15(18)24/h14-15,23-24H,4-10H2,1-3H3/t14-,15+.
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one has a molecular weight of 349.43 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one is sourced from PubChem (CID 70740338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).