3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide

C21H19BrN4O2S — CID 2333876

IUPAC3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN4O2S/c22-16-8-6-15(7-9-16)19-18(14-26(24-19)17-4-2-1-3-5-17)20(27)23-21(29)25-10-12-28-13-11-25/h1-9,14H,10-13H2,(H,23,27,29)
InChIKeyBRWKQBMOLWGAMT-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.65
Rot. Bonds3

About 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide

3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 2333876) has the molecular formula C21H19BrN4O2S and a molecular weight of 471.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
PubChem CID2333876
Molecular FormulaC21H19BrN4O2S
Molecular Weight471.38 g/mol
Exact Mass470.04
IUPAC Name3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN4O2S/c22-16-8-6-15(7-9-16)19-18(14-26(24-19)17-4-2-1-3-5-17)20(27)23-21(29)25-10-12-28-13-11-25/h1-9,14H,10-13H2,(H,23,27,29)
InChIKeyBRWKQBMOLWGAMT-UHFFFAOYSA-N
XLogP3.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
CID 2333898
3-(4-bromophenyl)-N,1-diphenylpyrazole-4-carboxamide
CID 1339749
3-(4-bromophenyl)-N-(4-hydroxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 178135055
3-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2121799
3-(4-bromophenyl)-N-phenacyl-1-phenylpyrazole-4-carboxamide
CID 1068304
N-(2-morpholin-4-ylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 17482398
N-(3-morpholin-4-ylpropyl)-1,3-diphenylpyrazole-4-carboxamide;hydrochloride
CID 2827797
N-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 56500113
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531058
3-(4-fluorophenyl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-4-carboxamide
CID 16573857
3-(4-methylphenyl)-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-1-phenylpyrazole-4-carboxamide
CID 30825116
3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 166792125

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide (CID 2333876) is 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide is O=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is BRWKQBMOLWGAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2S/c22-16-8-6-15(7-9-16)19-18(14-26(24-19)17-4-2-1-3-5-17)20(27)23-21(29)25-10-12-28-13-11-25/h1-9,14H,10-13H2,(H,23,27,29).
What are the key properties of 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 471.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2333876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).