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

C23H22ClFN6O2 — CID 142988362

IUPAC5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCOc1ccc(F)cc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H22ClFN6O2/c24-17-5-3-16(4-6-17)22-20(30-12-1-2-21(30)32)14-31(29-22)23(28-15-26)27-11-13-33-19-9-7-18(25)8-10-19/h3-10,20H,1-2,11-14H2,(H,27,28)
InChIKeySPJBTYHCUKNMST-UHFFFAOYSA-N
MW468.92 g/mol
LogP3.00
Rot. Bonds6

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

5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988362) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988362
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCOc1ccc(F)cc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H22ClFN6O2/c24-17-5-3-16(4-6-17)22-20(30-12-1-2-21(30)32)14-31(29-22)23(28-15-26)27-11-13-33-19-9-7-18(25)8-10-19/h3-10,20H,1-2,11-14H2,(H,27,28)
InChIKeySPJBTYHCUKNMST-UHFFFAOYSA-N
XLogP3.00
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.00
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 5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988362) is 5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCOc1ccc(F)cc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is SPJBTYHCUKNMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c24-17-5-3-16(4-6-17)22-20(30-12-1-2-21(30)32)14-31(29-22)23(28-15-26)27-11-13-33-19-9-7-18(25)8-10-19/h3-10,20H,1-2,11-14H2,(H,27,28).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 468.92 g/mol, XLogP of 3.00, 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-N'-[2-(4-fluorophenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).