5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole

C26H21N3O3S — CID 11547010

IUPAC5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole
SMILESCSc1ccc(C2=NN(c3ccccc3)C(c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2)cc1
InChIInChI=1S/C26H21N3O3S/c1-33-22-13-9-18(10-14-22)23-17-24(28(27-23)20-5-3-2-4-6-20)26-16-15-25(32-26)19-7-11-21(12-8-19)29(30)31/h2-16,24H,17H2,1H3
InChIKeyPQWZUSFBRFFFBQ-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.93
Rot. Bonds6

About 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole

5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole (PubChem CID 11547010) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole
PubChem CID11547010
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole
SMILESCSc1ccc(C2=NN(c3ccccc3)C(c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2)cc1
InChIInChI=1S/C26H21N3O3S/c1-33-22-13-9-18(10-14-22)23-17-24(28(27-23)20-5-3-2-4-6-20)26-16-15-25(32-26)19-7-11-21(12-8-19)29(30)31/h2-16,24H,17H2,1H3
InChIKeyPQWZUSFBRFFFBQ-UHFFFAOYSA-N
XLogP6.93
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 41020572
2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 3129449
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51428308
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
1-ethyl-3-methyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]pyrazole
CID 51851957
4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1,5-dimethylpyrazole
CID 51424031
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51618536
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole (CID 11547010) is 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole is CSc1ccc(C2=NN(c3ccccc3)C(c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole?
The InChIKey is PQWZUSFBRFFFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-33-22-13-9-18(10-14-22)23-17-24(28(27-23)20-5-3-2-4-6-20)26-16-15-25(32-26)19-7-11-21(12-8-19)29(30)31/h2-16,24H,17H2,1H3.
What are the key properties of 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole?
5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole has a molecular weight of 455.54 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 11547010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).