N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H17F3N6O2S — CID 46556912

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCCSCc3ccccc3C#N)c2C(F)(F)F)nn1
InChIInChI=1S/C20H17F3N6O2S/c1-31-17-7-6-16(27-28-17)29-18(20(21,22)23)15(11-26-29)19(30)25-8-9-32-12-14-5-3-2-4-13(14)10-24/h2-7,11H,8-9,12H2,1H3,(H,25,30)
InChIKeyGBWBLKMAFRUPAW-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.22
Rot. Bonds8

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46556912) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46556912
Molecular FormulaC20H17F3N6O2S
Molecular Weight462.46 g/mol
Exact Mass462.11
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCCSCc3ccccc3C#N)c2C(F)(F)F)nn1
InChIInChI=1S/C20H17F3N6O2S/c1-31-17-7-6-16(27-28-17)29-18(20(21,22)23)15(11-26-29)19(30)25-8-9-32-12-14-5-3-2-4-13(14)10-24/h2-7,11H,8-9,12H2,1H3,(H,25,30)
InChIKeyGBWBLKMAFRUPAW-UHFFFAOYSA-N
XLogP3.22
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-methoxypyridazin-3-yl)-N-pentyl-5-(trifluoromethyl)pyrazole-4-carboxamide
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CID 39489825
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55544999
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CID 46491304
1-(6-methoxypyridazin-3-yl)-N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55555860
N-(2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46530877
1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
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1-(6-methoxypyridazin-3-yl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
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1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46418578
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56578128
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46556912) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)NCCSCc3ccccc3C#N)c2C(F)(F)F)nn1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GBWBLKMAFRUPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2S/c1-31-17-7-6-16(27-28-17)29-18(20(21,22)23)15(11-26-29)19(30)25-8-9-32-12-14-5-3-2-4-13(14)10-24/h2-7,11H,8-9,12H2,1H3,(H,25,30).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46556912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).