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

C23H23FN6O — CID 142988429

IUPACN-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCc1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C23H23FN6O/c24-19-10-8-18(9-11-19)22-20(29-14-4-7-21(29)31)15-30(28-22)23(27-16-25)26-13-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-15H2,(H,26,27)
InChIKeyFSQZEDOJOHRCRP-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.51
Rot. Bonds5

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

N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988429) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988429
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC NameN-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCc1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C23H23FN6O/c24-19-10-8-18(9-11-19)22-20(29-14-4-7-21(29)31)15-30(28-22)23(27-16-25)26-13-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-15H2,(H,26,27)
InChIKeyFSQZEDOJOHRCRP-UHFFFAOYSA-N
XLogP2.51
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.51
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 N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988429) is N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2)=N1.
What is the InChIKey of N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is FSQZEDOJOHRCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c24-19-10-8-18(9-11-19)22-20(29-14-4-7-21(29)31)15-30(28-22)23(27-16-25)26-13-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-15H2,(H,26,27).
What are the key properties of N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 418.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).