4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C26H29Cl2N3O — CID 22022848

IUPAC4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2C3CCC2CC(Cc2ccc(Cl)c(Cl)c2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H29Cl2N3O/c1-17-23(26(32)31(29(17)2)20-6-4-3-5-7-20)16-30-21-9-10-22(30)14-19(13-21)12-18-8-11-24(27)25(28)15-18/h3-8,11,15,19,21-22H,9-10,12-14,16H2,1-2H3
InChIKeySMLPFRKOXIEFTH-UHFFFAOYSA-N
MW470.44 g/mol
LogP5.78
Rot. Bonds5

About 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 22022848) has the molecular formula C26H29Cl2N3O and a molecular weight of 470.44 g/mol. Its IUPAC name is 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID22022848
Molecular FormulaC26H29Cl2N3O
Molecular Weight470.44 g/mol
Exact Mass469.17
IUPAC Name4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2C3CCC2CC(Cc2ccc(Cl)c(Cl)c2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H29Cl2N3O/c1-17-23(26(32)31(29(17)2)20-6-4-3-5-7-20)16-30-21-9-10-22(30)14-19(13-21)12-18-8-11-24(27)25(28)15-18/h3-8,11,15,19,21-22H,9-10,12-14,16H2,1-2H3
InChIKeySMLPFRKOXIEFTH-UHFFFAOYSA-N
XLogP5.78
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 22022848) is 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(CN2C3CCC2CC(Cc2ccc(Cl)c(Cl)c2)C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is SMLPFRKOXIEFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O/c1-17-23(26(32)31(29(17)2)20-6-4-3-5-7-20)16-30-21-9-10-22(30)14-19(13-21)12-18-8-11-24(27)25(28)15-18/h3-8,11,15,19,21-22H,9-10,12-14,16H2,1-2H3.
What are the key properties of 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 470.44 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 22022848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).