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

C22H22N4O2S — CID 2333898

IUPAC3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C22H22N4O2S/c1-16-7-9-17(10-8-16)20-19(15-26(24-20)18-5-3-2-4-6-18)21(27)23-22(29)25-11-13-28-14-12-25/h2-10,15H,11-14H2,1H3,(H,23,27,29)
InChIKeyHOQCJEJBYAOUED-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.19
Rot. Bonds3

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

3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 2333898) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
PubChem CID2333898
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C22H22N4O2S/c1-16-7-9-17(10-8-16)20-19(15-26(24-20)18-5-3-2-4-6-18)21(27)23-22(29)25-11-13-28-14-12-25/h2-10,15H,11-14H2,1H3,(H,23,27,29)
InChIKeyHOQCJEJBYAOUED-UHFFFAOYSA-N
XLogP3.19
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.19
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-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
CID 2333876
3-(4-methylphenyl)-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-1-phenylpyrazole-4-carboxamide
CID 30825116
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
N-(4-acetamidophenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 9110013
N-benzyl-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 1340356
3-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2121799
N'-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 46656625
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
N-(2-morpholin-4-ylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 17482398
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531058
N-(3-morpholin-4-ylpropyl)-1,3-diphenylpyrazole-4-carboxamide;hydrochloride
CID 2827797

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide (CID 2333898) is 3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)N2CCOCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is HOQCJEJBYAOUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16-7-9-17(10-8-16)20-19(15-26(24-20)18-5-3-2-4-6-18)21(27)23-22(29)25-11-13-28-14-12-25/h2-10,15H,11-14H2,1H3,(H,23,27,29).
What are the key properties of 3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2333898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).