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

C18H17Cl2F3N6OS — CID 142988479

IUPACN-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCSC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)c(Cl)c2)=N1
InChIInChI=1S/C18H17Cl2F3N6OS/c19-12-4-3-11(8-13(12)20)16-14(28-6-1-2-15(28)30)9-29(27-16)17(26-10-24)25-5-7-31-18(21,22)23/h3-4,8,14H,1-2,5-7,9H2,(H,25,26)
InChIKeyVQLRLKAMRQNFRQ-UHFFFAOYSA-N
MW493.34 g/mol
LogP3.68
Rot. Bonds5

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

N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988479) has the molecular formula C18H17Cl2F3N6OS and a molecular weight of 493.34 g/mol. Its IUPAC name is N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988479
Molecular FormulaC18H17Cl2F3N6OS
Molecular Weight493.34 g/mol
Exact Mass492.05
IUPAC NameN-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCSC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)c(Cl)c2)=N1
InChIInChI=1S/C18H17Cl2F3N6OS/c19-12-4-3-11(8-13(12)20)16-14(28-6-1-2-15(28)30)9-29(27-16)17(26-10-24)25-5-7-31-18(21,22)23/h3-4,8,14H,1-2,5-7,9H2,(H,25,26)
InChIKeyVQLRLKAMRQNFRQ-UHFFFAOYSA-N
XLogP3.68
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988479) is N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCSC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)c(Cl)c2)=N1.
What is the InChIKey of N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is VQLRLKAMRQNFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N6OS/c19-12-4-3-11(8-13(12)20)16-14(28-6-1-2-15(28)30)9-29(27-16)17(26-10-24)25-5-7-31-18(21,22)23/h3-4,8,14H,1-2,5-7,9H2,(H,25,26).
What are the key properties of N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 493.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-5-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).