4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one

C20H28N4O — CID 56717767

IUPAC4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCC3(CCNCC3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H28N4O/c1-16-18(14-23-13-10-20(15-23)8-11-21-12-9-20)19(25)24(22(16)2)17-6-4-3-5-7-17/h3-7,21H,8-15H2,1-2H3
InChIKeyCETIQKJQMXVUNR-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.06
Rot. Bonds3

About 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one

4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 56717767) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID56717767
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCC3(CCNCC3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H28N4O/c1-16-18(14-23-13-10-20(15-23)8-11-21-12-9-20)19(25)24(22(16)2)17-6-4-3-5-7-17/h3-7,21H,8-15H2,1-2H3
InChIKeyCETIQKJQMXVUNR-UHFFFAOYSA-N
XLogP2.06
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one (CID 56717767) is 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(CN2CCC3(CCNCC3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is CETIQKJQMXVUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-16-18(14-23-13-10-20(15-23)8-11-21-12-9-20)19(25)24(22(16)2)17-6-4-3-5-7-17/h3-7,21H,8-15H2,1-2H3.
What are the key properties of 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 340.47 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 56717767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).