N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline

C22H17BrFN3 — CID 70692668

IUPACN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrFN3/c23-18-8-6-16(7-9-18)22-17(14-25-20-12-10-19(24)11-13-20)15-27(26-22)21-4-2-1-3-5-21/h1-13,15,25H,14H2
InChIKeyPQCMVNMJGMKPBV-UHFFFAOYSA-N
MW422.30 g/mol
LogP6.05
Rot. Bonds5

About N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline

N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline (PubChem CID 70692668) has the molecular formula C22H17BrFN3 and a molecular weight of 422.30 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
PubChem CID70692668
Molecular FormulaC22H17BrFN3
Molecular Weight422.30 g/mol
Exact Mass421.06
IUPAC NameN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrFN3/c23-18-8-6-16(7-9-18)22-17(14-25-20-12-10-19(24)11-13-20)15-27(26-22)21-4-2-1-3-5-21/h1-13,15,25H,14H2
InChIKeyPQCMVNMJGMKPBV-UHFFFAOYSA-N
XLogP6.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline 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-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline (CID 70692668) is N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline is Fc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline?
The InChIKey is PQCMVNMJGMKPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3/c23-18-8-6-16(7-9-18)22-17(14-25-20-12-10-19(24)11-13-20)15-27(26-22)21-4-2-1-3-5-21/h1-13,15,25H,14H2.
What are the key properties of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline?
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline has a molecular weight of 422.30 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 70692668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).