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

C21H18ClN3 — CID 155808391

IUPAC4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
SMILESNc1ccc(C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H18ClN3/c22-17-10-6-16(7-11-17)21-14-20(15-8-12-18(23)13-9-15)24-25(21)19-4-2-1-3-5-19/h1-13,21H,14,23H2
InChIKeyBDFVHIQTRCJDGQ-UHFFFAOYSA-N
MW347.85 g/mol
LogP5.28
Rot. Bonds3

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

4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline (PubChem CID 155808391) has the molecular formula C21H18ClN3 and a molecular weight of 347.85 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
PubChem CID155808391
Molecular FormulaC21H18ClN3
Molecular Weight347.85 g/mol
Exact Mass347.12
IUPAC Name4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
SMILESNc1ccc(C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H18ClN3/c22-17-10-6-16(7-11-17)21-14-20(15-8-12-18(23)13-9-15)24-25(21)19-4-2-1-3-5-19/h1-13,21H,14,23H2
InChIKeyBDFVHIQTRCJDGQ-UHFFFAOYSA-N
XLogP5.28
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.85
LogP ≤ 55.28
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

1H-Pyrazole, 4,5-dihydro-1,3,5-triphenyl-
CID 95937
3,5-Bis(4-chlorophenyl)-4,5-dihydro-1-phenyl-1H-pyrazole
CID 561652
3-(4-Chlorophenyl)-4,5-dihydro-1,5-diphenyl-1H-pyrazole
CID 101167
1H-Pyrazole, 3-(4-chlorophenyl)-4,5-dihydro-1-phenyl-
CID 620572
4-(4,5-Dihydro-1,3-diphenyl-1H-pyrazol-5-yl)-N,N-dimethylbenzenamine
CID 2729182
5-(4-Chlorophenyl)-3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole
CID 14246203
5-(4-Chlorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888056
5-(4-Chlorophenyl)-3-naphthalen-1-yl-2-phenyl-3,4-dihydropyrazole
CID 71524917
N-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline
CID 122184671
6-(4-chlorophenyl)-2-phenyl-4,5-dihydropyridazine-3(2H)-thione
CID 3732217
2-Pyrazoline, 5-(p-chloro-phenyl)-1,3-diphenyl-
CID 248777
4-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-N,N-dimethylaniline
CID 3284345

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
The IUPAC name of 4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline (CID 155808391) is 4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
The canonical SMILES for 4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline is Nc1ccc(C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
The InChIKey is BDFVHIQTRCJDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3/c22-17-10-6-16(7-11-17)21-14-20(15-8-12-18(23)13-9-15)24-25(21)19-4-2-1-3-5-19/h1-13,21H,14,23H2.
What are the key properties of 4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline has a molecular weight of 347.85 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline is sourced from PubChem (CID 155808391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).