[[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide

C25H23F3N6O2 — CID 11677667

IUPAC[[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide
SMILESN#C/N=C(\N1CC(Oc2ccccc2)C1)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)18-10-8-17(9-11-18)23-21(33-12-4-7-22(33)35)15-34(31-23)24(30-16-29)32-13-20(14-32)36-19-5-2-1-3-6-19/h1-3,5-6,8-11,20-21H,4,7,12-15H2/b30-24+
InChIKeyYXSNTIRCGSLGAP-BGABXYSRSA-N
MW496.49 g/mol
LogP3.32
Rot. Bonds4

About [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide

[[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide (PubChem CID 11677667) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide.

Molecular Properties

Compound Name[[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide
PubChem CID11677667
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name[[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide
SMILESN#C/N=C(\N1CC(Oc2ccccc2)C1)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)18-10-8-17(9-11-18)23-21(33-12-4-7-22(33)35)15-34(31-23)24(30-16-29)32-13-20(14-32)36-19-5-2-1-3-6-19/h1-3,5-6,8-11,20-21H,4,7,12-15H2/b30-24+
InChIKeyYXSNTIRCGSLGAP-BGABXYSRSA-N
XLogP3.32
TPSA84.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide?
The IUPAC name of [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide (CID 11677667) is [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide.
What is the SMILES notation for [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide?
The canonical SMILES for [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide is N#C/N=C(\N1CC(Oc2ccccc2)C1)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide?
The InChIKey is YXSNTIRCGSLGAP-BGABXYSRSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-25(27,28)18-10-8-17(9-11-18)23-21(33-12-4-7-22(33)35)15-34(31-23)24(30-16-29)32-13-20(14-32)36-19-5-2-1-3-6-19/h1-3,5-6,8-11,20-21H,4,7,12-15H2/b30-24+.
What are the key properties of [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide?
[[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide has a molecular weight of 496.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]-(3-phenoxyazetidin-1-yl)methylidene]cyanamide is sourced from PubChem (CID 11677667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).