N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide

C14H10F6N4O — CID 59855235

IUPACN-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(C(F)(F)F)=NN2)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N4O/c1-12(6-10(23-24-12)14(18,19)20)11(25)22-7-3-4-9(21-2)8(5-7)13(15,16)17/h3-5,24H,6H2,1H3,(H,22,25)
InChIKeyZNSRRLKYHVOTTE-UHFFFAOYSA-N
MW364.25 g/mol
LogP3.86
Rot. Bonds2

About N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide

N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide (PubChem CID 59855235) has the molecular formula C14H10F6N4O and a molecular weight of 364.25 g/mol. Its IUPAC name is N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
PubChem CID59855235
Molecular FormulaC14H10F6N4O
Molecular Weight364.25 g/mol
Exact Mass364.08
IUPAC NameN-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(C(F)(F)F)=NN2)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N4O/c1-12(6-10(23-24-12)14(18,19)20)11(25)22-7-3-4-9(21-2)8(5-7)13(15,16)17/h3-5,24H,6H2,1H3,(H,22,25)
InChIKeyZNSRRLKYHVOTTE-UHFFFAOYSA-N
XLogP3.86
TPSA57.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 53.86
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]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide (CID 59855235) is N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide is [C-]#[N+]c1ccc(NC(=O)C2(C)CC(C(F)(F)F)=NN2)cc1C(F)(F)F.
What is the InChIKey of N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The InChIKey is ZNSRRLKYHVOTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N4O/c1-12(6-10(23-24-12)14(18,19)20)11(25)22-7-3-4-9(21-2)8(5-7)13(15,16)17/h3-5,24H,6H2,1H3,(H,22,25).
What are the key properties of N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide has a molecular weight of 364.25 g/mol, XLogP of 3.86, 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]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 59855235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).