4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide

C28H22ClN3OS — CID 88642615

IUPAC4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N1CC(c2ccc(Cl)cc2)=C(c2ccccc2)N1
InChIInChI=1S/C28H22ClN3OS/c29-22-13-11-20(12-14-22)26-19-32(31-27(26)21-7-3-1-4-8-21)28(34)30-23-15-17-25(18-16-23)33-24-9-5-2-6-10-24/h1-18,31H,19H2,(H,30,34)
InChIKeyCBELYIPTEZEXTI-UHFFFAOYSA-N
MW484.02 g/mol
LogP7.22
Rot. Bonds5

About 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide

4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide (PubChem CID 88642615) has the molecular formula C28H22ClN3OS and a molecular weight of 484.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide
PubChem CID88642615
Molecular FormulaC28H22ClN3OS
Molecular Weight484.02 g/mol
Exact Mass483.12
IUPAC Name4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N1CC(c2ccc(Cl)cc2)=C(c2ccccc2)N1
InChIInChI=1S/C28H22ClN3OS/c29-22-13-11-20(12-14-22)26-19-32(31-27(26)21-7-3-1-4-8-21)28(34)30-23-15-17-25(18-16-23)33-24-9-5-2-6-10-24/h1-18,31H,19H2,(H,30,34)
InChIKeyCBELYIPTEZEXTI-UHFFFAOYSA-N
XLogP7.22
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide
CID 88642585
N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
CID 70408088
N-[4-(3-chlorophenoxy)phenyl]-4,5-bis(4-chlorophenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408814
N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70409617
N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408104
5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
CID 70408610
5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide
CID 150606383
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1H-pyrrole-2-carboxamide
CID 69056503
4-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408602
5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70409520

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide (CID 88642615) is 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide is S=C(Nc1ccc(Oc2ccccc2)cc1)N1CC(c2ccc(Cl)cc2)=C(c2ccccc2)N1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide?
The InChIKey is CBELYIPTEZEXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3OS/c29-22-13-11-20(12-14-22)26-19-32(31-27(26)21-7-3-1-4-8-21)28(34)30-23-15-17-25(18-16-23)33-24-9-5-2-6-10-24/h1-18,31H,19H2,(H,30,34).
What are the key properties of 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide?
4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide has a molecular weight of 484.02 g/mol, XLogP of 7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 88642615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).