3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline

C17H16BrN3 — CID 81472821

IUPAC3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H16BrN3/c1-13(20-16-7-5-6-15(18)10-16)14-11-19-21(12-14)17-8-3-2-4-9-17/h2-13,20H,1H3
InChIKeyRECCUVPCBLGZSA-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.81
Rot. Bonds4

About 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline

3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline (PubChem CID 81472821) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline
PubChem CID81472821
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H16BrN3/c1-13(20-16-7-5-6-15(18)10-16)14-11-19-21(12-14)17-8-3-2-4-9-17/h2-13,20H,1H3
InChIKeyRECCUVPCBLGZSA-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

5-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]pyridin-3-amine
CID 103932265
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
1-ethyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]pyrazol-4-amine
CID 81472831
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
N,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43486000
N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline
CID 43740009
3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine
CID 81300600
N-methoxy-1-(1-phenylpyrazol-4-yl)ethanamine
CID 82706482
N-[1-(3-bromophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46582044
2-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]pyridin-3-amine
CID 81473456
4-[bromo-(4-bromophenyl)methyl]-1-phenylpyrazole
CID 63441319
2-[1-(1-phenylpyrazol-4-yl)ethylamino]ethanol
CID 81302041

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline (CID 81472821) is 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline is CC(Nc1cccc(Br)c1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline?
The InChIKey is RECCUVPCBLGZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-13(20-16-7-5-6-15(18)10-16)14-11-19-21(12-14)17-8-3-2-4-9-17/h2-13,20H,1H3.
What are the key properties of 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline?
3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline 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 3-bromo-N-[1-(1-phenylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 81472821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).