1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one

C18H18N2O — CID 105108407

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one
SMILESCc1cc(CC(=O)Cc2cccc3ccccc23)n(C)n1
InChIInChI=1S/C18H18N2O/c1-13-10-16(20(2)19-13)12-17(21)11-15-8-5-7-14-6-3-4-9-18(14)15/h3-10H,11-12H2,1-2H3
InChIKeyKMIQJLSSTANIFX-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.24
Rot. Bonds4

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

1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one (PubChem CID 105108407) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one
PubChem CID105108407
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one
SMILESCc1cc(CC(=O)Cc2cccc3ccccc23)n(C)n1
InChIInChI=1S/C18H18N2O/c1-13-10-16(20(2)19-13)12-17(21)11-15-8-5-7-14-6-3-4-9-18(14)15/h3-10H,11-12H2,1-2H3
InChIKeyKMIQJLSSTANIFX-UHFFFAOYSA-N
XLogP3.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one (CID 105108407) is 1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one is Cc1cc(CC(=O)Cc2cccc3ccccc23)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one?
The InChIKey is KMIQJLSSTANIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-10-16(20(2)19-13)12-17(21)11-15-8-5-7-14-6-3-4-9-18(14)15/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one?
1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one has a molecular weight of 278.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one is sourced from PubChem (CID 105108407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).