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

C21H23Cl2N5O3S — CID 24758999

IUPACN-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide
SMILESCN(/C=N/S(=O)(=O)N1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C21H23Cl2N5O3S/c1-26(15-24-32(29,30)27-9-11-31-12-10-27)21-14-20(16-5-3-2-4-6-16)28(25-21)19-8-7-17(22)13-18(19)23/h2-8,13,15,20H,9-12,14H2,1H3/b24-15+
InChIKeyOACKOMJOLCITGX-BUVRLJJBSA-N
MW496.42 g/mol
LogP3.80
Rot. Bonds5

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

N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide (PubChem CID 24758999) has the molecular formula C21H23Cl2N5O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide
PubChem CID24758999
Molecular FormulaC21H23Cl2N5O3S
Molecular Weight496.42 g/mol
Exact Mass495.09
IUPAC NameN-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide
SMILESCN(/C=N/S(=O)(=O)N1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C21H23Cl2N5O3S/c1-26(15-24-32(29,30)27-9-11-31-12-10-27)21-14-20(16-5-3-2-4-6-16)28(25-21)19-8-7-17(22)13-18(19)23/h2-8,13,15,20H,9-12,14H2,1H3/b24-15+
InChIKeyOACKOMJOLCITGX-BUVRLJJBSA-N
XLogP3.80
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
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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Related Compounds

2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
CID 11641770
2-(2,4-dichlorophenyl)-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 68694199
1-[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]piperidine
CID 69111864
1-[3-(4-Chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]piperidine
CID 69505326
N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide
CID 90979340
N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide
CID 91377253
1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine
CID 141166028
1-[(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine
CID 141166061
2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid
CID 172689487
N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide
CID 23653999
2-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N'-morpholin-4-ylsulfonylethanimidamide
CID 24748171

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide (CID 24758999) is N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide is CN(/C=N/S(=O)(=O)N1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide?
The InChIKey is OACKOMJOLCITGX-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3S/c1-26(15-24-32(29,30)27-9-11-31-12-10-27)21-14-20(16-5-3-2-4-6-16)28(25-21)19-8-7-17(22)13-18(19)23/h2-8,13,15,20H,9-12,14H2,1H3/b24-15+.
What are the key properties of N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide?
N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide has a molecular weight of 496.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-morpholin-4-ylsulfonylmethanimidamide is sourced from PubChem (CID 24758999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).