5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline

C16H14FN3 — CID 103590874

IUPAC5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline
SMILESCc1cc(-n2cc(-c3ccccc3)cn2)c(N)cc1F
InChIInChI=1S/C16H14FN3/c1-11-7-16(15(18)8-14(11)17)20-10-13(9-19-20)12-5-3-2-4-6-12/h2-10H,18H2,1H3
InChIKeyGDCTYPYHYJSGKO-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.57
Rot. Bonds2

About 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline

5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline (PubChem CID 103590874) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline
PubChem CID103590874
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline
SMILESCc1cc(-n2cc(-c3ccccc3)cn2)c(N)cc1F
InChIInChI=1S/C16H14FN3/c1-11-7-16(15(18)8-14(11)17)20-10-13(9-19-20)12-5-3-2-4-6-12/h2-10H,18H2,1H3
InChIKeyGDCTYPYHYJSGKO-UHFFFAOYSA-N
XLogP3.57
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline?
The IUPAC name of 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline (CID 103590874) is 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline.
What is the SMILES notation for 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline?
The canonical SMILES for 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline is Cc1cc(-n2cc(-c3ccccc3)cn2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline?
The InChIKey is GDCTYPYHYJSGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c1-11-7-16(15(18)8-14(11)17)20-10-13(9-19-20)12-5-3-2-4-6-12/h2-10H,18H2,1H3.
What are the key properties of 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline?
5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline has a molecular weight of 267.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline is sourced from PubChem (CID 103590874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).