2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone

C23H27N3O — CID 167583828

IUPAC2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone
SMILESCCCNCc1cc(C(=O)Cc2cccc(-c3ccccc3)c2C)nn1C
InChIInChI=1S/C23H27N3O/c1-4-13-24-16-20-15-22(25-26(20)3)23(27)14-19-11-8-12-21(17(19)2)18-9-6-5-7-10-18/h5-12,15,24H,4,13-14,16H2,1-3H3
InChIKeyNLOYJWZLBNBQNV-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.32
Rot. Bonds8

About 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone

2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone (PubChem CID 167583828) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone
PubChem CID167583828
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone
SMILESCCCNCc1cc(C(=O)Cc2cccc(-c3ccccc3)c2C)nn1C
InChIInChI=1S/C23H27N3O/c1-4-13-24-16-20-15-22(25-26(20)3)23(27)14-19-11-8-12-21(17(19)2)18-9-6-5-7-10-18/h5-12,15,24H,4,13-14,16H2,1-3H3
InChIKeyNLOYJWZLBNBQNV-UHFFFAOYSA-N
XLogP4.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone (CID 167583828) is 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone is CCCNCc1cc(C(=O)Cc2cccc(-c3ccccc3)c2C)nn1C.
What is the InChIKey of 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone?
The InChIKey is NLOYJWZLBNBQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-4-13-24-16-20-15-22(25-26(20)3)23(27)14-19-11-8-12-21(17(19)2)18-9-6-5-7-10-18/h5-12,15,24H,4,13-14,16H2,1-3H3.
What are the key properties of 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone?
2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone has a molecular weight of 361.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 167583828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).