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

C22H17BrClN3 — CID 66560255

IUPACN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline
SMILESClc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrClN3/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
InChIKeyYQCVSJFLBRMUOA-UHFFFAOYSA-N
MW438.76 g/mol
LogP6.57
Rot. Bonds5

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

N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline (PubChem CID 66560255) has the molecular formula C22H17BrClN3 and a molecular weight of 438.76 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline
PubChem CID66560255
Molecular FormulaC22H17BrClN3
Molecular Weight438.76 g/mol
Exact Mass437.03
IUPAC NameN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline
SMILESClc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrClN3/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
InChIKeyYQCVSJFLBRMUOA-UHFFFAOYSA-N
XLogP6.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline?
The IUPAC name of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline (CID 66560255) is N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline?
The canonical SMILES for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline is Clc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline?
The InChIKey is YQCVSJFLBRMUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3/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-chloroaniline?
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-chloroaniline has a molecular weight of 438.76 g/mol, XLogP of 6.57, 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-chloroaniline is sourced from PubChem (CID 66560255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).