4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide

C26H26ClN5O2S — CID 46253385

IUPAC4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(c3cc(=O)n4[nH]c(-c5ccc(Cl)cc5)cc4n3)CC2)cc1
InChIInChI=1S/C26H26ClN5O2S/c1-2-34-21-9-7-20(8-10-21)28-26(35)31-13-11-18(12-14-31)22-16-25(33)32-24(29-22)15-23(30-32)17-3-5-19(27)6-4-17/h3-10,15-16,18,30H,2,11-14H2,1H3,(H,28,35)
InChIKeyJEPCTYADOOOILU-UHFFFAOYSA-N
MW508.05 g/mol
LogP5.32
Rot. Bonds5

About 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide

4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide (PubChem CID 46253385) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide
PubChem CID46253385
Molecular FormulaC26H26ClN5O2S
Molecular Weight508.05 g/mol
Exact Mass507.15
IUPAC Name4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(c3cc(=O)n4[nH]c(-c5ccc(Cl)cc5)cc4n3)CC2)cc1
InChIInChI=1S/C26H26ClN5O2S/c1-2-34-21-9-7-20(8-10-21)28-26(35)31-13-11-18(12-14-31)22-16-25(33)32-24(29-22)15-23(30-32)17-3-5-19(27)6-4-17/h3-10,15-16,18,30H,2,11-14H2,1H3,(H,28,35)
InChIKeyJEPCTYADOOOILU-UHFFFAOYSA-N
XLogP5.32
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
1-[2-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)piperidine-4-carboxamide
CID 46378480
5-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 172663122
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 1453163
2-(4-ethoxyphenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270058
1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9238778
N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide
CID 8615655
tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 46256764
N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110089373
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
4-[tert-butyl(dimethyl)silyl]oxy-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 118798885
N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide
CID 46259771

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide (CID 46253385) is 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCC(c3cc(=O)n4[nH]c(-c5ccc(Cl)cc5)cc4n3)CC2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is JEPCTYADOOOILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-2-34-21-9-7-20(8-10-21)28-26(35)31-13-11-18(12-14-31)22-16-25(33)32-24(29-22)15-23(30-32)17-3-5-19(27)6-4-17/h3-10,15-16,18,30H,2,11-14H2,1H3,(H,28,35).
What are the key properties of 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide?
4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 508.05 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 46253385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).