N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline

C23H20ClFN4 — CID 18677149

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline
SMILESCCc1cc(-c2cccnc2)nn1-c1ccc(NCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C23H20ClFN4/c1-2-18-13-23(16-5-4-12-26-14-16)28-29(18)19-10-8-17(9-11-19)27-15-20-21(24)6-3-7-22(20)25/h3-14,27H,2,15H2,1H3
InChIKeyJQEQGNBYJGTFOJ-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.90
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline

N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline (PubChem CID 18677149) has the molecular formula C23H20ClFN4 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline
PubChem CID18677149
Molecular FormulaC23H20ClFN4
Molecular Weight406.89 g/mol
Exact Mass406.14
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline
SMILESCCc1cc(-c2cccnc2)nn1-c1ccc(NCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C23H20ClFN4/c1-2-18-13-23(16-5-4-12-26-14-16)28-29(18)19-10-8-17(9-11-19)27-15-20-21(24)6-3-7-22(20)25/h3-14,27H,2,15H2,1H3
InChIKeyJQEQGNBYJGTFOJ-UHFFFAOYSA-N
XLogP5.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline (CID 18677149) is N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline is CCc1cc(-c2cccnc2)nn1-c1ccc(NCc2c(F)cccc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline?
The InChIKey is JQEQGNBYJGTFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4/c1-2-18-13-23(16-5-4-12-26-14-16)28-29(18)19-10-8-17(9-11-19)27-15-20-21(24)6-3-7-22(20)25/h3-14,27H,2,15H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline?
N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline has a molecular weight of 406.89 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline is sourced from PubChem (CID 18677149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).