5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline

C17H16BrN3 — CID 60780882

IUPAC5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1ccc(Br)cc1NCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H16BrN3/c1-12-7-8-15(18)9-16(12)19-10-14-11-20-21-17(14)13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,20,21)
InChIKeyHMSDZMVWIKUNIV-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.76
Rot. Bonds4

About 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline

5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 60780882) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID60780882
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1ccc(Br)cc1NCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H16BrN3/c1-12-7-8-15(18)9-16(12)19-10-14-11-20-21-17(14)13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,20,21)
InChIKeyHMSDZMVWIKUNIV-UHFFFAOYSA-N
XLogP4.76
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43758839
4-bromo-2-chloro-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43774965
2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
CID 66251279
5-bromo-N-[(2-chlorophenyl)methyl]-2-methylaniline
CID 43729443
5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884055
5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline
CID 63445697
1-(3-methyl-4-pyridinyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 114699278
3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
CID 103890740
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79579238
N'-phenyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propane-1,3-diamine
CID 166195819
2-iodo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43773509
1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline (CID 60780882) is 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline is Cc1ccc(Br)cc1NCc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is HMSDZMVWIKUNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-12-7-8-15(18)9-16(12)19-10-14-11-20-21-17(14)13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,20,21).
What are the key properties of 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 342.24 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 60780882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).