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

C19H20ClF3N6O2 — CID 142988436

IUPAC5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCOCC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C19H20ClF3N6O2/c20-14-5-3-13(4-6-14)17-15(28-8-1-2-16(28)30)10-29(27-17)18(26-12-24)25-7-9-31-11-19(21,22)23/h3-6,15H,1-2,7-11H2,(H,25,26)
InChIKeyXSQWSXUAKKRJSH-UHFFFAOYSA-N
MW456.86 g/mol
LogP2.36
Rot. Bonds6

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

5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988436) has the molecular formula C19H20ClF3N6O2 and a molecular weight of 456.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988436
Molecular FormulaC19H20ClF3N6O2
Molecular Weight456.86 g/mol
Exact Mass456.13
IUPAC Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCOCC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C19H20ClF3N6O2/c20-14-5-3-13(4-6-14)17-15(28-8-1-2-16(28)30)10-29(27-17)18(26-12-24)25-7-9-31-11-19(21,22)23/h3-6,15H,1-2,7-11H2,(H,25,26)
InChIKeyXSQWSXUAKKRJSH-UHFFFAOYSA-N
XLogP2.36
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 52.36
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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Related Compounds

N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CID 127050658
N-[2-(N'-butyl-N-cyanocarbamimidoyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CID 127050934
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 11258870
5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 87887080
5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide
CID 87896784
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142680606
5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)-2,2-difluoroethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988310
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'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988391
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988392
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988414
5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988422

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988436) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCOCC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is XSQWSXUAKKRJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N6O2/c20-14-5-3-13(4-6-14)17-15(28-8-1-2-16(28)30)10-29(27-17)18(26-12-24)25-7-9-31-11-19(21,22)23/h3-6,15H,1-2,7-11H2,(H,25,26).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 456.86 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).