N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide

C19H18F6N6OS — CID 142988385

IUPACN-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCSC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C19H18F6N6OS/c20-18(21,22)13-5-3-12(4-6-13)16-14(30-8-1-2-15(30)32)10-31(29-16)17(28-11-26)27-7-9-33-19(23,24)25/h3-6,14H,1-2,7-10H2,(H,27,28)
InChIKeyBQLJMTSBEMLCIE-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.40
Rot. Bonds5

About N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide

N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988385) has the molecular formula C19H18F6N6OS and a molecular weight of 492.45 g/mol. Its IUPAC name is N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988385
Molecular FormulaC19H18F6N6OS
Molecular Weight492.45 g/mol
Exact Mass492.12
IUPAC NameN-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCSC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C19H18F6N6OS/c20-18(21,22)13-5-3-12(4-6-13)16-14(30-8-1-2-15(30)32)10-31(29-16)17(28-11-26)27-7-9-33-19(23,24)25/h3-6,14H,1-2,7-10H2,(H,27,28)
InChIKeyBQLJMTSBEMLCIE-UHFFFAOYSA-N
XLogP3.40
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988285
N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988357
1-Cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine
CID 142988364
N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988372
N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988429
N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988479
N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988507
N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988517
5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]methyl]-3,4-dihydropyrazole-2-carboxamide
CID 167170842
N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
CID 11340929
1-Cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
CID 162580555
1-Cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine
CID 162580557

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988385) is N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCSC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is BQLJMTSBEMLCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N6OS/c20-18(21,22)13-5-3-12(4-6-13)16-14(30-8-1-2-15(30)32)10-31(29-16)17(28-11-26)27-7-9-33-19(23,24)25/h3-6,14H,1-2,7-10H2,(H,27,28).
What are the key properties of N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 492.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).