3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline

C21H18BrN3 — CID 3434506

IUPAC3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
SMILESNc1cccc(C2=NN(c3ccccc3)C(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C21H18BrN3/c22-17-11-9-15(10-12-17)21-14-20(16-5-4-6-18(23)13-16)24-25(21)19-7-2-1-3-8-19/h1-13,21H,14,23H2
InChIKeyVEZOMDXKIVDERH-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.39
Rot. Bonds3

About 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline

3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline (PubChem CID 3434506) has the molecular formula C21H18BrN3 and a molecular weight of 392.30 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
PubChem CID3434506
Molecular FormulaC21H18BrN3
Molecular Weight392.30 g/mol
Exact Mass391.07
IUPAC Name3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
SMILESNc1cccc(C2=NN(c3ccccc3)C(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C21H18BrN3/c22-17-11-9-15(10-12-17)21-14-20(16-5-4-6-18(23)13-16)24-25(21)19-7-2-1-3-8-19/h1-13,21H,14,23H2
InChIKeyVEZOMDXKIVDERH-UHFFFAOYSA-N
XLogP5.39
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
(3R)-5-(4-bromophenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7277369
(3R)-5-(4-bromophenyl)-2-(3-fluorophenyl)-3-phenyl-3,4-dihydropyrazole
CID 7452769
(3R)-5-(4-bromophenyl)-2-phenyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
CID 7290397
5-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2-methylpyridine
CID 101073019
(3S)-3-(4-bromophenyl)-2-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7453348
3,5-bis(4-bromophenyl)-2-(3-chlorophenyl)-3,4-dihydropyrazole
CID 3703688
3-(4-bromophenyl)-5-(3-chlorophenyl)-2-(2-fluorophenyl)-3,4-dihydropyrazole
CID 3142860
4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium
CID 98328852
2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862
4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-6-phenylpyrimidine
CID 24807566

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
The IUPAC name of 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline (CID 3434506) is 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
The canonical SMILES for 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline is Nc1cccc(C2=NN(c3ccccc3)C(c3ccc(Br)cc3)C2)c1.
What is the InChIKey of 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
The InChIKey is VEZOMDXKIVDERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3/c22-17-11-9-15(10-12-17)21-14-20(16-5-4-6-18(23)13-16)24-25(21)19-7-2-1-3-8-19/h1-13,21H,14,23H2.
What are the key properties of 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline has a molecular weight of 392.30 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline is sourced from PubChem (CID 3434506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).