N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C23H18ClN5O2S — CID 25109915

IUPACN'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESN#[11C]c1ccc(S(=O)(=O)/N=C(\N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/i14-1
InChIKeyOQIBXTHHXDTIBJ-UMSOTBISSA-N
MW462.95 g/mol
LogP3.72
Rot. Bonds4

About N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 25109915) has the molecular formula C23H18ClN5O2S and a molecular weight of 462.95 g/mol. Its IUPAC name is N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID25109915
Molecular FormulaC23H18ClN5O2S
Molecular Weight462.95 g/mol
Exact Mass462.10
IUPAC NameN'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESN#[11C]c1ccc(S(=O)(=O)/N=C(\N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/i14-1
InChIKeyOQIBXTHHXDTIBJ-UMSOTBISSA-N
XLogP3.72
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 25109915) is N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is N#[11C]c1ccc(S(=O)(=O)/N=C(\N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is OQIBXTHHXDTIBJ-UMSOTBISSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/i14-1.
What are the key properties of N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 462.95 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 25109915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).