N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C38H39Cl2F3N6OS — CID 143719949

IUPACN'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESNCCO/N=C(/CCCCCC/N=C(\NSc1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H39Cl2F3N6OS/c39-31-17-13-29(14-18-31)36-34(27-8-4-3-5-9-27)26-49(46-36)37(48-51-33-21-19-32(40)20-22-33)45-24-7-2-1-6-10-35(47-50-25-23-44)28-11-15-30(16-12-28)38(41,42)43/h3-5,8-9,11-22,34H,1-2,6-7,10,23-26,44H2,(H,45,48)/b47-35-
InChIKeyAGZXPHCSDWCYPU-AWWZWYHMSA-N
MW755.74 g/mol
LogP9.80
Rot. Bonds15

About N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 143719949) has the molecular formula C38H39Cl2F3N6OS and a molecular weight of 755.74 g/mol. Its IUPAC name is N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID143719949
Molecular FormulaC38H39Cl2F3N6OS
Molecular Weight755.74 g/mol
Exact Mass754.22
IUPAC NameN'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESNCCO/N=C(/CCCCCC/N=C(\NSc1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H39Cl2F3N6OS/c39-31-17-13-29(14-18-31)36-34(27-8-4-3-5-9-27)26-49(46-36)37(48-51-33-21-19-32(40)20-22-33)45-24-7-2-1-6-10-35(47-50-25-23-44)28-11-15-30(16-12-28)38(41,42)43/h3-5,8-9,11-22,34H,1-2,6-7,10,23-26,44H2,(H,45,48)/b47-35-
InChIKeyAGZXPHCSDWCYPU-AWWZWYHMSA-N
XLogP9.80
TPSA87.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.74
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 143719949) is N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is NCCO/N=C(/CCCCCC/N=C(\NSc1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is AGZXPHCSDWCYPU-AWWZWYHMSA-N. The full InChI is InChI=1S/C38H39Cl2F3N6OS/c39-31-17-13-29(14-18-31)36-34(27-8-4-3-5-9-27)26-49(46-36)37(48-51-33-21-19-32(40)20-22-33)45-24-7-2-1-6-10-35(47-50-25-23-44)28-11-15-30(16-12-28)38(41,42)43/h3-5,8-9,11-22,34H,1-2,6-7,10,23-26,44H2,(H,45,48)/b47-35-.
What are the key properties of N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 755.74 g/mol, XLogP of 9.80, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7Z)-7-(2-aminoethoxyimino)-7-[4-(trifluoromethyl)phenyl]heptyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 143719949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).