3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide

C23H24N4O4S — CID 2333914

IUPAC3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)N2CCOCC2)cc1OC
InChIInChI=1S/C23H24N4O4S/c1-29-19-9-8-16(14-20(19)30-2)21-18(15-27(25-21)17-6-4-3-5-7-17)22(28)24-23(32)26-10-12-31-13-11-26/h3-9,14-15H,10-13H2,1-2H3,(H,24,28,32)
InChIKeyBGWZLTAXILHCMA-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.90
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 2333914) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
PubChem CID2333914
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)N2CCOCC2)cc1OC
InChIInChI=1S/C23H24N4O4S/c1-29-19-9-8-16(14-20(19)30-2)21-18(15-27(25-21)17-6-4-3-5-7-17)22(28)24-23(32)26-10-12-31-13-11-26/h3-9,14-15H,10-13H2,1-2H3,(H,24,28,32)
InChIKeyBGWZLTAXILHCMA-UHFFFAOYSA-N
XLogP2.90
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 977138
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
3-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile
CID 2474170
3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707852
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707853
5-[[3-(4-Butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432945
5-[[3-(4-Butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145978845
(Z)-3-(3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl)-1-morpholinoprop-2-en-1-one
CID 2175318
N-[[2-(diethylamino)ethylamino]-sulfanylidenemethyl]-3-(4-methoxyphenyl)-1-phenyl-4-pyrazolecarboxamide
CID 2323138
3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide
CID 2323145
(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2343215
ethyl 4-[3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-amido]benzoate
CID 2360935

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide (CID 2333914) is 3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)N2CCOCC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is BGWZLTAXILHCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-29-19-9-8-16(14-20(19)30-2)21-18(15-27(25-21)17-6-4-3-5-7-17)22(28)24-23(32)26-10-12-31-13-11-26/h3-9,14-15H,10-13H2,1-2H3,(H,24,28,32).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide?
3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2333914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).