3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline

C23H19ClFN3 — CID 52953134

IUPAC3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H19ClFN3/c1-16-7-9-17(10-8-16)23-18(14-26-19-11-12-22(25)21(24)13-19)15-28(27-23)20-5-3-2-4-6-20/h2-13,15,26H,14H2,1H3
InChIKeyYTDADQLWXODFST-UHFFFAOYSA-N
MW391.88 g/mol
LogP6.25
Rot. Bonds5

About 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline

3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline (PubChem CID 52953134) has the molecular formula C23H19ClFN3 and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
PubChem CID52953134
Molecular FormulaC23H19ClFN3
Molecular Weight391.88 g/mol
Exact Mass391.13
IUPAC Name3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H19ClFN3/c1-16-7-9-17(10-8-16)23-18(14-26-19-11-12-22(25)21(24)13-19)15-28(27-23)20-5-3-2-4-6-20/h2-13,15,26H,14H2,1H3
InChIKeyYTDADQLWXODFST-UHFFFAOYSA-N
XLogP6.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.88
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline (CID 52953134) is 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline is Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The InChIKey is YTDADQLWXODFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3/c1-16-7-9-17(10-8-16)23-18(14-26-19-11-12-22(25)21(24)13-19)15-28(27-23)20-5-3-2-4-6-20/h2-13,15,26H,14H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline has a molecular weight of 391.88 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 52953134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).