N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide

C21H20N4O2S — CID 2333892

IUPACN-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H20N4O2S/c26-20(22-21(28)24-11-13-27-14-12-24)18-15-25(17-9-5-2-6-10-17)23-19(18)16-7-3-1-4-8-16/h1-10,15H,11-14H2,(H,22,26,28)
InChIKeyUVEXHZJCKJYRHQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.89
Rot. Bonds3

About N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide

N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 2333892) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide
PubChem CID2333892
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H20N4O2S/c26-20(22-21(28)24-11-13-27-14-12-24)18-15-25(17-9-5-2-6-10-17)23-19(18)16-7-3-1-4-8-16/h1-10,15H,11-14H2,(H,22,26,28)
InChIKeyUVEXHZJCKJYRHQ-UHFFFAOYSA-N
XLogP2.89
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.89
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

5-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2232587
4-methyl-N-[4-(morpholine-4-carbonyl)-2-phenylpyrazol-3-yl]benzamide
CID 1372063
N-(4-morpholinophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2811266
N-[2-(morpholin-4-yl)ethyl]-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 17469911
3-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 24244888
1-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-3-phenylpyrazole-4-carboxamide
CID 25664616
2-[4-(Morpholin-4-ylmethyl)phenyl]-2H-indazole-7-carboxamide
CID 44549650
N-(2-methyl-2-morpholin-4-ylpropyl)-1-(4-methylphenyl)-3-phenylpyrazole-4-carboxamide
CID 45736384
1-(4-chlorophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3-phenylpyrazole-4-carboxamide
CID 141766240
1H-Pyrazole-4-carboxamide, 1,3-diphenyl-
CID 882232
4-{[3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}morpholine
CID 1288955
4-{[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}morpholine
CID 1343026

Frequently Asked Questions

What is the IUPAC name of N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide (CID 2333892) is N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide is O=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is UVEXHZJCKJYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-20(22-21(28)24-11-13-27-14-12-24)18-15-25(17-9-5-2-6-10-17)23-19(18)16-7-3-1-4-8-16/h1-10,15H,11-14H2,(H,22,26,28).
What are the key properties of N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide?
N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(morpholine-4-carbothioyl)-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 2333892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).