2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide

C21H23Cl2N5O3S — CID 24748171

IUPAC2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide
SMILESN/C(CC1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1)=N\S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H23Cl2N5O3S/c22-16-6-7-19(18(23)12-16)28-20(15-4-2-1-3-5-15)13-17(25-28)14-21(24)26-32(29,30)27-8-10-31-11-9-27/h1-7,12,20H,8-11,13-14H2,(H2,24,26)
InChIKeyPUSFPXQZKLMTCI-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide

2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide (PubChem CID 24748171) has the molecular formula C21H23Cl2N5O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide
PubChem CID24748171
Molecular FormulaC21H23Cl2N5O3S
Molecular Weight496.42 g/mol
Exact Mass495.09
IUPAC Name2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide
SMILESN/C(CC1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1)=N\S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H23Cl2N5O3S/c22-16-6-7-19(18(23)12-16)28-20(15-4-2-1-3-5-15)13-17(25-28)14-21(24)26-32(29,30)27-8-10-31-11-9-27/h1-7,12,20H,8-11,13-14H2,(H2,24,26)
InChIKeyPUSFPXQZKLMTCI-UHFFFAOYSA-N
XLogP3.63
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide (CID 24748171) is 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide is N/C(CC1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1)=N\S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide?
The InChIKey is PUSFPXQZKLMTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3S/c22-16-6-7-19(18(23)12-16)28-20(15-4-2-1-3-5-15)13-17(25-28)14-21(24)26-32(29,30)27-8-10-31-11-9-27/h1-7,12,20H,8-11,13-14H2,(H2,24,26).
What are the key properties of 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide?
2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide has a molecular weight of 496.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide is sourced from PubChem (CID 24748171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).