5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C23H20N4O3S — CID 102564237

IUPAC5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3[N+](=O)[O-])C2)cc1
InChIInChI=1S/C23H20N4O3S/c1-30-18-13-11-16(12-14-18)20-15-22(19-9-5-6-10-21(19)27(28)29)26(25-20)23(31)24-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,24,31)
InChIKeyQWWFUAJYKLKCBF-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.15
Rot. Bonds5

About 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 102564237) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID102564237
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3[N+](=O)[O-])C2)cc1
InChIInChI=1S/C23H20N4O3S/c1-30-18-13-11-16(12-14-18)20-15-22(19-9-5-6-10-21(19)27(28)29)26(25-20)23(31)24-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,24,31)
InChIKeyQWWFUAJYKLKCBF-UHFFFAOYSA-N
XLogP5.15
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 3283633
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 10905291
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176600
5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25269929
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
(3S)-N,5-diphenyl-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789496
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 11283776
6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 100750288
ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 5341354

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 102564237) is 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3[N+](=O)[O-])C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is QWWFUAJYKLKCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-30-18-13-11-16(12-14-18)20-15-22(19-9-5-6-10-21(19)27(28)29)26(25-20)23(31)24-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,24,31).
What are the key properties of 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 432.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 102564237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).