N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline

C17H16BrN3 — CID 43740009

IUPACN-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline
SMILESCC(Nc1cccc(-n2cccn2)c1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3/c1-13(14-5-2-6-15(18)11-14)20-16-7-3-8-17(12-16)21-10-4-9-19-21/h2-13,20H,1H3
InChIKeyLHVRYTNYUVWKKQ-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.81
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline

N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline (PubChem CID 43740009) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline
PubChem CID43740009
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline
SMILESCC(Nc1cccc(-n2cccn2)c1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3/c1-13(14-5-2-6-15(18)11-14)20-16-7-3-8-17(12-16)21-10-4-9-19-21/h2-13,20H,1H3
InChIKeyLHVRYTNYUVWKKQ-UHFFFAOYSA-N
XLogP4.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylbutan-2-yl)-3-pyrazol-1-ylaniline
CID 43739992
N-methyl-1-(3-pyrazol-1-ylphenyl)ethanamine
CID 16640542
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615
3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline
CID 81472821
N-[1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine
CID 79170432
methyl 2-(3-pyrazol-1-ylanilino)propanoate
CID 66174331
3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine
CID 99776687
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
N-(1-ethoxypropan-2-yl)-3-pyrazol-1-ylaniline
CID 113354869
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43100997
N-(dicyclopropylmethyl)-3-pyrazol-1-ylaniline
CID 43740005

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline (CID 43740009) is N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline is CC(Nc1cccc(-n2cccn2)c1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline?
The InChIKey is LHVRYTNYUVWKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-13(14-5-2-6-15(18)11-14)20-16-7-3-8-17(12-16)21-10-4-9-19-21/h2-13,20H,1H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline?
N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline has a molecular weight of 342.24 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline is sourced from PubChem (CID 43740009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).