N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline

C17H15BrFN3 — CID 58727642

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline
SMILESCc1cc(Nc2cccc(-c3c(Br)cnn3C)c2)ccc1F
InChIInChI=1S/C17H15BrFN3/c1-11-8-14(6-7-16(11)19)21-13-5-3-4-12(9-13)17-15(18)10-20-22(17)2/h3-10,21H,1-2H3
InChIKeyDHXGVUWIYJTTGO-UHFFFAOYSA-N
MW360.23 g/mol
LogP5.04
Rot. Bonds3

About N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline

N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline (PubChem CID 58727642) has the molecular formula C17H15BrFN3 and a molecular weight of 360.23 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline
PubChem CID58727642
Molecular FormulaC17H15BrFN3
Molecular Weight360.23 g/mol
Exact Mass359.04
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline
SMILESCc1cc(Nc2cccc(-c3c(Br)cnn3C)c2)ccc1F
InChIInChI=1S/C17H15BrFN3/c1-11-8-14(6-7-16(11)19)21-13-5-3-4-12(9-13)17-15(18)10-20-22(17)2/h3-10,21H,1-2H3
InChIKeyDHXGVUWIYJTTGO-UHFFFAOYSA-N
XLogP5.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.23
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline (CID 58727642) is N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline is Cc1cc(Nc2cccc(-c3c(Br)cnn3C)c2)ccc1F.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline?
The InChIKey is DHXGVUWIYJTTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3/c1-11-8-14(6-7-16(11)19)21-13-5-3-4-12(9-13)17-15(18)10-20-22(17)2/h3-10,21H,1-2H3.
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline?
N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline has a molecular weight of 360.23 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-4-fluoro-3-methylaniline is sourced from PubChem (CID 58727642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).