N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline

C16H14BrN3 — CID 43745385

IUPACN-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
SMILESBrc1ccccc1CNc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C16H14BrN3/c17-15-7-2-1-4-13(15)11-18-14-6-3-5-12(10-14)16-8-9-19-20-16/h1-10,18H,11H2,(H,19,20)
InChIKeyXWUVOXWUTQPXMW-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.45
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline

N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline (PubChem CID 43745385) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
PubChem CID43745385
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC NameN-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
SMILESBrc1ccccc1CNc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C16H14BrN3/c17-15-7-2-1-4-13(15)11-18-14-6-3-5-12(10-14)16-8-9-19-20-16/h1-10,18H,11H2,(H,19,20)
InChIKeyXWUVOXWUTQPXMW-UHFFFAOYSA-N
XLogP4.45
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol
CID 61391731
N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745387
2-chloro-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol
CID 115903776
N-[(3-chloro-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 115750287
N-[(2,5-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745314
N-[(2,6-dichlorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745380
N-[(5-fluoro-2-methylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 103947437
N-(2-methylpropyl)-3-(1H-pyrazol-5-yl)aniline
CID 43745359
N-[(5-iodofuran-2-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43790937
N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745309
N-[(5-ethylthiophen-2-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62346092
N-pentyl-3-(1H-pyrazol-5-yl)aniline
CID 43745298

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline (CID 43745385) is N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline is Brc1ccccc1CNc1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The InChIKey is XWUVOXWUTQPXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-15-7-2-1-4-13(15)11-18-14-6-3-5-12(10-14)16-8-9-19-20-16/h1-10,18H,11H2,(H,19,20).
What are the key properties of N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline has a molecular weight of 328.21 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 43745385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).