6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C22H21N3O4 — CID 119175414

IUPAC6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1cc(-c3ccco3)nn1-c1ccccc1)CC2
InChIInChI=1S/C22H21N3O4/c26-20(24-10-8-22(9-11-24)14-16(22)21(27)28)18-13-17(19-7-4-12-29-19)23-25(18)15-5-2-1-3-6-15/h1-7,12-13,16H,8-11,14H2,(H,27,28)
InChIKeyRUZBNUPMOVIGST-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.46
Rot. Bonds4

About 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175414) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175414
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1cc(-c3ccco3)nn1-c1ccccc1)CC2
InChIInChI=1S/C22H21N3O4/c26-20(24-10-8-22(9-11-24)14-16(22)21(27)28)18-13-17(19-7-4-12-29-19)23-25(18)15-5-2-1-3-6-15/h1-7,12-13,16H,8-11,14H2,(H,27,28)
InChIKeyRUZBNUPMOVIGST-UHFFFAOYSA-N
XLogP3.46
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-Chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 1053503
1-(4-Fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 24811650
(4Z)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389306
(4-((benzyloxy)methyl)piperidin-1-yl)(3-(furan-2-yl)-1H-pyrazol-5-yl)methanone
CID 49677772
3-(furan-2-yl)-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 812101
(3-(furan-2-yl)-1H-pyrazol-5-yl)(4-(2-phenylcyclopropanecarbonyl)piperazin-1-yl)methanone
CID 45587755
2-(Furan-2-YL)-6-methyl-N-(3-methylbutyl)-5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46274186
5-(Furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 661232
[1-(2,5-Dimethylphenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1053581
[3-(Furan-2-yl)-1-(3-methylphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1053843
[1-(4-Methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4000908
[1-(4-Fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4317596

Frequently Asked Questions

What is the IUPAC name of 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175414) is 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)c1cc(-c3ccco3)nn1-c1ccccc1)CC2.
What is the InChIKey of 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is RUZBNUPMOVIGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-20(24-10-8-22(9-11-24)14-16(22)21(27)28)18-13-17(19-7-4-12-29-19)23-25(18)15-5-2-1-3-6-15/h1-7,12-13,16H,8-11,14H2,(H,27,28).
What are the key properties of 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).