1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone

C17H16N2O — CID 867868

IUPAC1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone
SMILESCc1cc(C)n(C(=O)Cc2cccc3ccccc23)n1
InChIInChI=1S/C17H16N2O/c1-12-10-13(2)19(18-12)17(20)11-15-8-5-7-14-6-3-4-9-16(14)15/h3-10H,11H2,1-2H3
InChIKeyVFRITOOEVYPSNM-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.54
Rot. Bonds2

About 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone

1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone (PubChem CID 867868) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone
PubChem CID867868
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone
SMILESCc1cc(C)n(C(=O)Cc2cccc3ccccc23)n1
InChIInChI=1S/C17H16N2O/c1-12-10-13(2)19(18-12)17(20)11-15-8-5-7-14-6-3-4-9-16(14)15/h3-10H,11H2,1-2H3
InChIKeyVFRITOOEVYPSNM-UHFFFAOYSA-N
XLogP3.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone (CID 867868) is 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone is Cc1cc(C)n(C(=O)Cc2cccc3ccccc23)n1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone?
The InChIKey is VFRITOOEVYPSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-12-10-13(2)19(18-12)17(20)11-15-8-5-7-14-6-3-4-9-16(14)15/h3-10H,11H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone?
1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone has a molecular weight of 264.33 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)-2-naphthalen-1-ylethanone is sourced from PubChem (CID 867868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).