N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline

C23H20BrN3 — CID 66560343

IUPACN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrN3/c1-17-7-13-21(14-8-17)25-15-19-16-27(22-5-3-2-4-6-22)26-23(19)18-9-11-20(24)12-10-18/h2-14,16,25H,15H2,1H3
InChIKeyJSOCVQVZUGYMKI-UHFFFAOYSA-N
MW418.34 g/mol
LogP6.22
Rot. Bonds5

About N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline

N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline (PubChem CID 66560343) has the molecular formula C23H20BrN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
PubChem CID66560343
Molecular FormulaC23H20BrN3
Molecular Weight418.34 g/mol
Exact Mass417.08
IUPAC NameN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrN3/c1-17-7-13-21(14-8-17)25-15-19-16-27(22-5-3-2-4-6-22)26-23(19)18-9-11-20(24)12-10-18/h2-14,16,25H,15H2,1H3
InChIKeyJSOCVQVZUGYMKI-UHFFFAOYSA-N
XLogP6.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline?
The IUPAC name of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline (CID 66560343) is N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline?
The canonical SMILES for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline is Cc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline?
The InChIKey is JSOCVQVZUGYMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3/c1-17-7-13-21(14-8-17)25-15-19-16-27(22-5-3-2-4-6-22)26-23(19)18-9-11-20(24)12-10-18/h2-14,16,25H,15H2,1H3.
What are the key properties of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline?
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline has a molecular weight of 418.34 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline is sourced from PubChem (CID 66560343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).