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

C22H17BrN4O2S — CID 25269929

IUPAC5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)cc1
InChIInChI=1S/C22H17BrN4O2S/c23-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)26(25-20)22(30)24-18-10-12-19(13-11-18)27(28)29/h1-13,21H,14H2,(H,24,30)
InChIKeyIBXITLRRBKBSBB-UHFFFAOYSA-N
MW481.38 g/mol
LogP5.91
Rot. Bonds4

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

5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 25269929) has the molecular formula C22H17BrN4O2S and a molecular weight of 481.38 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID25269929
Molecular FormulaC22H17BrN4O2S
Molecular Weight481.38 g/mol
Exact Mass480.03
IUPAC Name5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)cc1
InChIInChI=1S/C22H17BrN4O2S/c23-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)26(25-20)22(30)24-18-10-12-19(13-11-18)27(28)29/h1-13,21H,14H2,(H,24,30)
InChIKeyIBXITLRRBKBSBB-UHFFFAOYSA-N
XLogP5.91
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 3944785
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
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 41084633
5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 102564237
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate
CID 165019595
(3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98421590
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 25269929) is 5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is O=[N+]([O-])c1ccc(NC(=S)N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is IBXITLRRBKBSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O2S/c23-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)26(25-20)22(30)24-18-10-12-19(13-11-18)27(28)29/h1-13,21H,14H2,(H,24,30).
What are the key properties of 5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 481.38 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 25269929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).