4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine

C16H16BrN3 — CID 114556070

IUPAC4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine
SMILESCCn1nccc1CNc1ccc(Br)c2ccccc12
InChIInChI=1S/C16H16BrN3/c1-2-20-12(9-10-19-20)11-18-16-8-7-15(17)13-5-3-4-6-14(13)16/h3-10,18H,2,11H2,1H3
InChIKeyKDXLAWLZVZKCHJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.43
Rot. Bonds4

About 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine

4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine (PubChem CID 114556070) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine
PubChem CID114556070
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine
SMILESCCn1nccc1CNc1ccc(Br)c2ccccc12
InChIInChI=1S/C16H16BrN3/c1-2-20-12(9-10-19-20)11-18-16-8-7-15(17)13-5-3-4-6-14(13)16/h3-10,18H,2,11H2,1H3
InChIKeyKDXLAWLZVZKCHJ-UHFFFAOYSA-N
XLogP4.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine?
The IUPAC name of 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine (CID 114556070) is 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine.
What is the SMILES notation for 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine?
The canonical SMILES for 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine is CCn1nccc1CNc1ccc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine?
The InChIKey is KDXLAWLZVZKCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-2-20-12(9-10-19-20)11-18-16-8-7-15(17)13-5-3-4-6-14(13)16/h3-10,18H,2,11H2,1H3.
What are the key properties of 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine?
4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine has a molecular weight of 330.23 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine is sourced from PubChem (CID 114556070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).