3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline

C16H12BrClFN3 — CID 10022693

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline
SMILESCn1ncc(Br)c1-c1cc(F)cc(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H12BrClFN3/c1-22-16(15(17)9-20-22)10-6-12(19)8-14(7-10)21-13-4-2-11(18)3-5-13/h2-9,21H,1H3
InChIKeyNRYBBNLVLXGUED-UHFFFAOYSA-N
MW380.65 g/mol
LogP5.39
Rot. Bonds3

About 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline

3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline (PubChem CID 10022693) has the molecular formula C16H12BrClFN3 and a molecular weight of 380.65 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline
PubChem CID10022693
Molecular FormulaC16H12BrClFN3
Molecular Weight380.65 g/mol
Exact Mass378.99
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline
SMILESCn1ncc(Br)c1-c1cc(F)cc(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H12BrClFN3/c1-22-16(15(17)9-20-22)10-6-12(19)8-14(7-10)21-13-4-2-11(18)3-5-13/h2-9,21H,1H3
InChIKeyNRYBBNLVLXGUED-UHFFFAOYSA-N
XLogP5.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.39
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-chlorophenyl)-5-fluoroaniline?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline (CID 10022693) is 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline is Cn1ncc(Br)c1-c1cc(F)cc(Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline?
The InChIKey is NRYBBNLVLXGUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN3/c1-22-16(15(17)9-20-22)10-6-12(19)8-14(7-10)21-13-4-2-11(18)3-5-13/h2-9,21H,1H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline?
3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-5-fluoroaniline has a molecular weight of 380.65 g/mol, XLogP of 5.39, 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-chlorophenyl)-5-fluoroaniline is sourced from PubChem (CID 10022693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).