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

C22H21N3S — CID 46888173

IUPAC3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
SMILESCSc1ccc(C2CC(c3cccc(N)c3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H21N3S/c1-26-20-12-10-16(11-13-20)22-15-21(17-6-5-7-18(23)14-17)24-25(22)19-8-3-2-4-9-19/h2-14,22H,15,23H2,1H3
InChIKeyKJLFAFDSRDXKAB-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.35
Rot. Bonds4

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

3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline (PubChem CID 46888173) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
PubChem CID46888173
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
SMILESCSc1ccc(C2CC(c3cccc(N)c3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H21N3S/c1-26-20-12-10-16(11-13-20)22-15-21(17-6-5-7-18(23)14-17)24-25(22)19-8-3-2-4-9-19/h2-14,22H,15,23H2,1H3
InChIKeyKJLFAFDSRDXKAB-UHFFFAOYSA-N
XLogP5.35
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
The IUPAC name of 3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline (CID 46888173) is 3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
The canonical SMILES for 3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline is CSc1ccc(C2CC(c3cccc(N)c3)=NN2c2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
The InChIKey is KJLFAFDSRDXKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-26-20-12-10-16(11-13-20)22-15-21(17-6-5-7-18(23)14-17)24-25(22)19-8-3-2-4-9-19/h2-14,22H,15,23H2,1H3.
What are the key properties of 3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline?
3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline has a molecular weight of 359.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline is sourced from PubChem (CID 46888173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).