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

C23H21N3 — CID 53474362

IUPACN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccccc2)cc1
InChIInChI=1S/C23H21N3/c1-18-12-14-19(15-13-18)23-20(16-24-21-8-4-2-5-9-21)17-26(25-23)22-10-6-3-7-11-22/h2-15,17,24H,16H2,1H3
InChIKeyALBIZPASFTZRDR-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.46
Rot. Bonds5

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

N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline (PubChem CID 53474362) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
PubChem CID53474362
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC NameN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccccc2)cc1
InChIInChI=1S/C23H21N3/c1-18-12-14-19(15-13-18)23-20(16-24-21-8-4-2-5-9-21)17-26(25-23)22-10-6-3-7-11-22/h2-15,17,24H,16H2,1H3
InChIKeyALBIZPASFTZRDR-UHFFFAOYSA-N
XLogP5.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The IUPAC name of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline (CID 53474362) is N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The canonical SMILES for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline is Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccccc2)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The InChIKey is ALBIZPASFTZRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3/c1-18-12-14-19(15-13-18)23-20(16-24-21-8-4-2-5-9-21)17-26(25-23)22-10-6-3-7-11-22/h2-15,17,24H,16H2,1H3.
What are the key properties of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline has a molecular weight of 339.44 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 53474362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).