N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide

C26H27F3N6O — CID 11340929

IUPACN-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1ccc(CC/N=C(\NC#N)N2CC(N3CCCC3=O)C(c3ccc(C(F)(F)F)cc3)=N2)cc1C
InChIInChI=1S/C26H27F3N6O/c1-17-5-6-19(14-18(17)2)11-12-31-25(32-16-30)35-15-22(34-13-3-4-23(34)36)24(33-35)20-7-9-21(10-8-20)26(27,28)29/h5-10,14,22H,3-4,11-13,15H2,1-2H3,(H,31,32)
InChIKeyFGCHGEVWGZBZSX-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.00
Rot. Bonds5

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

N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 11340929) has the molecular formula C26H27F3N6O and a molecular weight of 496.54 g/mol. Its IUPAC name is N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID11340929
Molecular FormulaC26H27F3N6O
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC NameN-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1ccc(CC/N=C(\NC#N)N2CC(N3CCCC3=O)C(c3ccc(C(F)(F)F)cc3)=N2)cc1C
InChIInChI=1S/C26H27F3N6O/c1-17-5-6-19(14-18(17)2)11-12-31-25(32-16-30)35-15-22(34-13-3-4-23(34)36)24(33-35)20-7-9-21(10-8-20)26(27,28)29/h5-10,14,22H,3-4,11-13,15H2,1-2H3,(H,31,32)
InChIKeyFGCHGEVWGZBZSX-UHFFFAOYSA-N
XLogP4.00
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.00
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-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide (CID 11340929) is N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide is Cc1ccc(CC/N=C(\NC#N)N2CC(N3CCCC3=O)C(c3ccc(C(F)(F)F)cc3)=N2)cc1C.
What is the InChIKey of N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is FGCHGEVWGZBZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O/c1-17-5-6-19(14-18(17)2)11-12-31-25(32-16-30)35-15-22(34-13-3-4-23(34)36)24(33-35)20-7-9-21(10-8-20)26(27,28)29/h5-10,14,22H,3-4,11-13,15H2,1-2H3,(H,31,32).
What are the key properties of N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?
N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 496.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[2-(3,4-dimethylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 11340929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).