2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide

C21H23Cl2N5O3S — CID 11641770

IUPAC2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
SMILESC/N=C(\NS(=O)(=O)N1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C21H23Cl2N5O3S/c1-24-21(26-32(29,30)27-9-11-31-12-10-27)18-14-20(15-5-3-2-4-6-15)28(25-18)19-8-7-16(22)13-17(19)23/h2-8,13,20H,9-12,14H2,1H3,(H,24,26)
InChIKeyAKBXJIUPMNNRQQ-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.50
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide

2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide (PubChem CID 11641770) has the molecular formula C21H23Cl2N5O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
PubChem CID11641770
Molecular FormulaC21H23Cl2N5O3S
Molecular Weight496.42 g/mol
Exact Mass495.09
IUPAC Name2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
SMILESC/N=C(\NS(=O)(=O)N1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C21H23Cl2N5O3S/c1-24-21(26-32(29,30)27-9-11-31-12-10-27)18-14-20(15-5-3-2-4-6-15)28(25-18)19-8-7-16(22)13-17(19)23/h2-8,13,20H,9-12,14H2,1H3,(H,24,26)
InChIKeyAKBXJIUPMNNRQQ-UHFFFAOYSA-N
XLogP3.50
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide (CID 11641770) is 2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide is C/N=C(\NS(=O)(=O)N1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
The InChIKey is AKBXJIUPMNNRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3S/c1-24-21(26-32(29,30)27-9-11-31-12-10-27)18-14-20(15-5-3-2-4-6-15)28(25-18)19-8-7-16(22)13-17(19)23/h2-8,13,20H,9-12,14H2,1H3,(H,24,26).
What are the key properties of 2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide has a molecular weight of 496.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N'-methyl-N-morpholin-4-ylsulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide is sourced from PubChem (CID 11641770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).