3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline

C17H16BrN3 — CID 107630219

IUPAC3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
SMILESCc1c(Br)cccc1NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C17H16BrN3/c1-13-16(18)8-5-9-17(13)19-12-14-10-11-21(20-14)15-6-3-2-4-7-15/h2-11,19H,12H2,1H3
InChIKeyVFIFRNJLVCHQKZ-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.56
Rot. Bonds4

About 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline

3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline (PubChem CID 107630219) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
PubChem CID107630219
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
SMILESCc1c(Br)cccc1NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C17H16BrN3/c1-13-16(18)8-5-9-17(13)19-12-14-10-11-21(20-14)15-6-3-2-4-7-15/h2-11,19H,12H2,1H3
InChIKeyVFIFRNJLVCHQKZ-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline (CID 107630219) is 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline is Cc1c(Br)cccc1NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
The InChIKey is VFIFRNJLVCHQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-13-16(18)8-5-9-17(13)19-12-14-10-11-21(20-14)15-6-3-2-4-7-15/h2-11,19H,12H2,1H3.
What are the key properties of 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline has a molecular weight of 342.24 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 107630219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).