5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide

C18H18ClF3N6O — CID 11258870

IUPAC5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H18ClF3N6O/c19-13-5-3-12(4-6-13)16-14(27-9-1-2-15(27)29)10-28(26-16)17(25-11-23)24-8-7-18(20,21)22/h3-6,14H,1-2,7-10H2,(H,24,25)
InChIKeyUVRIYOYOHAGRER-UHFFFAOYSA-N
MW426.83 g/mol
LogP2.73
Rot. Bonds4

About 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 11258870) has the molecular formula C18H18ClF3N6O and a molecular weight of 426.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID11258870
Molecular FormulaC18H18ClF3N6O
Molecular Weight426.83 g/mol
Exact Mass426.12
IUPAC Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H18ClF3N6O/c19-13-5-3-12(4-6-13)16-14(27-9-1-2-15(27)29)10-28(26-16)17(25-11-23)24-8-7-18(20,21)22/h3-6,14H,1-2,7-10H2,(H,24,25)
InChIKeyUVRIYOYOHAGRER-UHFFFAOYSA-N
XLogP2.73
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-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
1-[1-(4-Chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide
CID 142988262
N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988285
(E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile
CID 142988302
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-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988357
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
2-[(4-Chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
CID 142988375

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide (CID 11258870) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCC(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'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is UVRIYOYOHAGRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6O/c19-13-5-3-12(4-6-13)16-14(27-9-1-2-15(27)29)10-28(26-16)17(25-11-23)24-8-7-18(20,21)22/h3-6,14H,1-2,7-10H2,(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 426.83 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 11258870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).