[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate

C17H15N3O3 — CID 6484099

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
SMILESCn1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)n1
InChIInChI=1S/C17H15N3O3/c1-20-10-9-15(19-20)17(22)23-11-16(21)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-10H,11H2,1H3,(H,18,21)
InChIKeySWJAFIFZFHMYEG-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.37
Rot. Bonds4

About [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate

[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate (PubChem CID 6484099) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
PubChem CID6484099
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
SMILESCn1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)n1
InChIInChI=1S/C17H15N3O3/c1-20-10-9-15(19-20)17(22)23-11-16(21)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-10H,11H2,1H3,(H,18,21)
InChIKeySWJAFIFZFHMYEG-UHFFFAOYSA-N
XLogP2.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate (CID 6484099) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate is Cn1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)n1.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The InChIKey is SWJAFIFZFHMYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-20-10-9-15(19-20)17(22)23-11-16(21)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-10H,11H2,1H3,(H,18,21).
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 6484099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).