6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone

C18H21N3O — CID 100903578

IUPAC6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCC3(CCC3)C2)c1-c1ccccc1
InChIInChI=1S/C18H21N3O/c1-20-16(14-6-3-2-4-7-14)15(12-19-20)17(22)21-11-10-18(13-21)8-5-9-18/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyRXQGNBPGWMHCBC-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.10
Rot. Bonds2

About 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone

6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone (PubChem CID 100903578) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone
PubChem CID100903578
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCC3(CCC3)C2)c1-c1ccccc1
InChIInChI=1S/C18H21N3O/c1-20-16(14-6-3-2-4-7-14)15(12-19-20)17(22)21-11-10-18(13-21)8-5-9-18/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyRXQGNBPGWMHCBC-UHFFFAOYSA-N
XLogP3.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone?
The IUPAC name of 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone (CID 100903578) is 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone?
The canonical SMILES for 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone is Cn1ncc(C(=O)N2CCC3(CCC3)C2)c1-c1ccccc1.
What is the InChIKey of 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone?
The InChIKey is RXQGNBPGWMHCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-20-16(14-6-3-2-4-7-14)15(12-19-20)17(22)21-11-10-18(13-21)8-5-9-18/h2-4,6-7,12H,5,8-11,13H2,1H3.
What are the key properties of 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone?
6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone has a molecular weight of 295.39 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaspiro[3.4]octan-6-yl-(1-methyl-5-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 100903578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).