5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide

C26H22FN5S — CID 119040869

IUPAC5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(C2=NN(C(=S)NCCc3ccccc3)C(c3cnc4ccccc4n3)C2)cc1
InChIInChI=1S/C26H22FN5S/c27-20-12-10-19(11-13-20)23-16-25(24-17-29-21-8-4-5-9-22(21)30-24)32(31-23)26(33)28-15-14-18-6-2-1-3-7-18/h1-13,17,25H,14-16H2,(H,28,33)
InChIKeyPHDQGXLXQPOZBH-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.04
Rot. Bonds5

About 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide

5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 119040869) has the molecular formula C26H22FN5S and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID119040869
Molecular FormulaC26H22FN5S
Molecular Weight455.56 g/mol
Exact Mass455.16
IUPAC Name5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(C2=NN(C(=S)NCCc3ccccc3)C(c3cnc4ccccc4n3)C2)cc1
InChIInChI=1S/C26H22FN5S/c27-20-12-10-19(11-13-20)23-16-25(24-17-29-21-8-4-5-9-22(21)30-24)32(31-23)26(33)28-15-14-18-6-2-1-3-7-18/h1-13,17,25H,14-16H2,(H,28,33)
InChIKeyPHDQGXLXQPOZBH-UHFFFAOYSA-N
XLogP5.04
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 119040860
(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789502
(3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789485
(3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide
CID 96535904
3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide
CID 70677294
1-[(3R)-3-quinoxalin-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 100658606
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 9337536
N-[2-(4-fluorophenyl)ethyl]quinoline-3-carboxamide
CID 110694769
3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
2-[(3S)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100661057
4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 100660669
5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 3944785

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 119040869) is 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide is Fc1ccc(C2=NN(C(=S)NCCc3ccccc3)C(c3cnc4ccccc4n3)C2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is PHDQGXLXQPOZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5S/c27-20-12-10-19(11-13-20)23-16-25(24-17-29-21-8-4-5-9-22(21)30-24)32(31-23)26(33)28-15-14-18-6-2-1-3-7-18/h1-13,17,25H,14-16H2,(H,28,33).
What are the key properties of 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 455.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 119040869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).