3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline

C16H13BrFN3 — CID 10043217

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline
SMILESCn1ncc(Br)c1-c1cccc(Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H13BrFN3/c1-21-16(15(17)10-19-21)11-3-2-4-14(9-11)20-13-7-5-12(18)6-8-13/h2-10,20H,1H3
InChIKeyFQKSTEODDDODQN-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.73
Rot. Bonds3

About 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline

3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline (PubChem CID 10043217) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline
PubChem CID10043217
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline
SMILESCn1ncc(Br)c1-c1cccc(Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H13BrFN3/c1-21-16(15(17)10-19-21)11-3-2-4-14(9-11)20-13-7-5-12(18)6-8-13/h2-10,20H,1H3
InChIKeyFQKSTEODDDODQN-UHFFFAOYSA-N
XLogP4.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline (CID 10043217) is 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline is Cn1ncc(Br)c1-c1cccc(Nc2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline?
The InChIKey is FQKSTEODDDODQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c1-21-16(15(17)10-19-21)11-3-2-4-14(9-11)20-13-7-5-12(18)6-8-13/h2-10,20H,1H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline?
3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline has a molecular weight of 346.20 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline is sourced from PubChem (CID 10043217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).