N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide

C15H12F6N4O2 — CID 59855264

IUPACN-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CCN(C(=O)C(F)(F)F)N2)cc1C(F)(F)F
InChIInChI=1S/C15H12F6N4O2/c1-13(5-6-25(24-13)12(27)15(19,20)21)11(26)23-8-3-4-10(22-2)9(7-8)14(16,17)18/h3-4,7,24H,5-6H2,1H3,(H,23,26)
InChIKeyUBLRPOOZPTUKDJ-UHFFFAOYSA-N
MW394.28 g/mol
LogP3.25
Rot. Bonds2

About N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide

N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide (PubChem CID 59855264) has the molecular formula C15H12F6N4O2 and a molecular weight of 394.28 g/mol. Its IUPAC name is N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide
PubChem CID59855264
Molecular FormulaC15H12F6N4O2
Molecular Weight394.28 g/mol
Exact Mass394.09
IUPAC NameN-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CCN(C(=O)C(F)(F)F)N2)cc1C(F)(F)F
InChIInChI=1S/C15H12F6N4O2/c1-13(5-6-25(24-13)12(27)15(19,20)21)11(26)23-8-3-4-10(22-2)9(7-8)14(16,17)18/h3-4,7,24H,5-6H2,1H3,(H,23,26)
InChIKeyUBLRPOOZPTUKDJ-UHFFFAOYSA-N
XLogP3.25
TPSA65.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide?
The IUPAC name of N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide (CID 59855264) is N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide.
What is the SMILES notation for N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide?
The canonical SMILES for N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide is [C-]#[N+]c1ccc(NC(=O)C2(C)CCN(C(=O)C(F)(F)F)N2)cc1C(F)(F)F.
What is the InChIKey of N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide?
The InChIKey is UBLRPOOZPTUKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N4O2/c1-13(5-6-25(24-13)12(27)15(19,20)21)11(26)23-8-3-4-10(22-2)9(7-8)14(16,17)18/h3-4,7,24H,5-6H2,1H3,(H,23,26).
What are the key properties of N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide?
N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide has a molecular weight of 394.28 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 59855264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).