2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine

C28H24N4S — CID 54857529

IUPAC2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine
SMILESCCSc1ccc(-c2nn(-c3ccccc3)cc2C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C28H24N4S/c1-2-33-22-16-14-20(15-17-22)27-23(18-32(31-27)21-10-4-3-5-11-21)28-29-24-12-6-8-19-9-7-13-25(30-28)26(19)24/h3-18,28-30H,2H2,1H3
InChIKeyWAMVRLSBLRSWPW-UHFFFAOYSA-N
MW448.60 g/mol
LogP7.34
Rot. Bonds5

About 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine

2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine (PubChem CID 54857529) has the molecular formula C28H24N4S and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine.

Molecular Properties

Compound Name2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine
PubChem CID54857529
Molecular FormulaC28H24N4S
Molecular Weight448.60 g/mol
Exact Mass448.17
IUPAC Name2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine
SMILESCCSc1ccc(-c2nn(-c3ccccc3)cc2C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C28H24N4S/c1-2-33-22-16-14-20(15-17-22)27-23(18-32(31-27)21-10-4-3-5-11-21)28-29-24-12-6-8-19-9-7-13-25(30-28)26(19)24/h3-18,28-30H,2H2,1H3
InChIKeyWAMVRLSBLRSWPW-UHFFFAOYSA-N
XLogP7.34
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinolin-4-one
CID 102470522
(2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 2407170
(3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one
CID 8891605
dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4178103
2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid
CID 122036843
3-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 172717363
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
(5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112332
ethyl 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4044060
ethyl (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1284292
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-naphthalen-2-yl-1-phenylpyrazole
CID 3452431
4-[(3S)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]-3-naphthalen-2-yl-1-phenylpyrazole
CID 25321666

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine?
The IUPAC name of 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine (CID 54857529) is 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine.
What is the SMILES notation for 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine?
The canonical SMILES for 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine is CCSc1ccc(-c2nn(-c3ccccc3)cc2C2Nc3cccc4cccc(c34)N2)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine?
The InChIKey is WAMVRLSBLRSWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4S/c1-2-33-22-16-14-20(15-17-22)27-23(18-32(31-27)21-10-4-3-5-11-21)28-29-24-12-6-8-19-9-7-13-25(30-28)26(19)24/h3-18,28-30H,2H2,1H3.
What are the key properties of 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine?
2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine has a molecular weight of 448.60 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine is sourced from PubChem (CID 54857529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).