5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

C23H20Cl3FN6O — CID 87887080

IUPAC5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILES[H]/N=C(/N(C#N)CC(F)c1ccc(Cl)cc1Cl)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H20Cl3FN6O/c24-15-5-3-14(4-6-15)22-20(32-9-1-2-21(32)34)12-33(30-22)23(29)31(13-28)11-19(27)17-8-7-16(25)10-18(17)26/h3-8,10,19-20,29H,1-2,9,11-12H2/b29-23-
InChIKeyQVJHBSGRMTWLEQ-FAJYDZGRSA-N
MW521.81 g/mol
LogP5.09
Rot. Bonds5

About 5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 87887080) has the molecular formula C23H20Cl3FN6O and a molecular weight of 521.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID87887080
Molecular FormulaC23H20Cl3FN6O
Molecular Weight521.81 g/mol
Exact Mass520.07
IUPAC Name5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILES[H]/N=C(/N(C#N)CC(F)c1ccc(Cl)cc1Cl)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H20Cl3FN6O/c24-15-5-3-14(4-6-15)22-20(32-9-1-2-21(32)34)12-33(30-22)23(29)31(13-28)11-19(27)17-8-7-16(25)10-18(17)26/h3-8,10,19-20,29H,1-2,9,11-12H2/b29-23-
InChIKeyQVJHBSGRMTWLEQ-FAJYDZGRSA-N
XLogP5.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.81
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 87887080) is 5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is [H]/N=C(/N(C#N)CC(F)c1ccc(Cl)cc1Cl)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is QVJHBSGRMTWLEQ-FAJYDZGRSA-N. The full InChI is InChI=1S/C23H20Cl3FN6O/c24-15-5-3-14(4-6-15)22-20(32-9-1-2-21(32)34)12-33(30-22)23(29)31(13-28)11-19(27)17-8-7-16(25)10-18(17)26/h3-8,10,19-20,29H,1-2,9,11-12H2/b29-23-.
What are the key properties of 5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 521.81 g/mol, XLogP of 5.09, 5 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-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 87887080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).