2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid

C21H25Cl2N5O4S — CID 172689487

IUPAC2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid
SMILESC/N=C(\N)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1.O=S(=O)(O)N1CCOCC1
InChIInChI=1S/C17H16Cl2N4.C4H9NO4S/c1-21-17(20)14-10-16(11-5-3-2-4-6-11)23(22-14)15-8-7-12(18)9-13(15)19;6-10(7,8)5-1-3-9-4-2-5/h2-9,16H,10H2,1H3,(H2,20,21);1-4H2,(H,6,7,8)
InChIKeyBMDVKJUSAVLLOU-UHFFFAOYSA-N
MW514.44 g/mol
LogP3.41
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid

2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid (PubChem CID 172689487) has the molecular formula C21H25Cl2N5O4S and a molecular weight of 514.44 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid
PubChem CID172689487
Molecular FormulaC21H25Cl2N5O4S
Molecular Weight514.44 g/mol
Exact Mass513.10
IUPAC Name2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid
SMILESC/N=C(\N)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1.O=S(=O)(O)N1CCOCC1
InChIInChI=1S/C17H16Cl2N4.C4H9NO4S/c1-21-17(20)14-10-16(11-5-3-2-4-6-11)23(22-14)15-8-7-12(18)9-13(15)19;6-10(7,8)5-1-3-9-4-2-5/h2-9,16H,10H2,1H3,(H2,20,21);1-4H2,(H,6,7,8)
InChIKeyBMDVKJUSAVLLOU-UHFFFAOYSA-N
XLogP3.41
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid (CID 172689487) is 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid is C/N=C(\N)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1.O=S(=O)(O)N1CCOCC1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid?
The InChIKey is BMDVKJUSAVLLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4.C4H9NO4S/c1-21-17(20)14-10-16(11-5-3-2-4-6-11)23(22-14)15-8-7-12(18)9-13(15)19;6-10(7,8)5-1-3-9-4-2-5/h2-9,16H,10H2,1H3,(H2,20,21);1-4H2,(H,6,7,8).
What are the key properties of 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid?
2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid has a molecular weight of 514.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;morpholine-4-sulfonic acid is sourced from PubChem (CID 172689487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).