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

C31H34F6N8O2 — CID 162224796

IUPAC3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane
SMILESC.[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CC)=NN2)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CC)N=N2)cc1C(F)(F)F
InChIInChI=1S/2C15H15F3N4O.CH4/c2*1-4-9-8-14(2,22-21-9)13(23)20-10-5-6-12(19-3)11(7-10)15(16,17)18;/h5-7,22H,4,8H2,1-2H3,(H,20,23);5-7,9H,4,8H2,1-2H3,(H,20,23);1H4
InChIKeyZUPKWJDPCWIEGE-UHFFFAOYSA-N
MW664.66 g/mol
LogP8.94
Rot. Bonds6

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

3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane (PubChem CID 162224796) has the molecular formula C31H34F6N8O2 and a molecular weight of 664.66 g/mol. Its IUPAC name is 3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane.

Molecular Properties

Compound Name3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane
PubChem CID162224796
Molecular FormulaC31H34F6N8O2
Molecular Weight664.66 g/mol
Exact Mass664.27
IUPAC Name3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane
SMILESC.[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CC)=NN2)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CC)N=N2)cc1C(F)(F)F
InChIInChI=1S/2C15H15F3N4O.CH4/c2*1-4-9-8-14(2,22-21-9)13(23)20-10-5-6-12(19-3)11(7-10)15(16,17)18;/h5-7,22H,4,8H2,1-2H3,(H,20,23);5-7,9H,4,8H2,1-2H3,(H,20,23);1H4
InChIKeyZUPKWJDPCWIEGE-UHFFFAOYSA-N
XLogP8.94
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.66
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-propyl-1,4-dihydropyrazole-5-carboxamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-propyl-3,4-dihydropyrazole-5-carboxamide
CID 158284199
3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855244
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855252
N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 59855235
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 90994022
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethyl-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 16756515
ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate
CID 91415431
N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide
CID 59855264
N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
CID 91396607
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16757068
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane?
The IUPAC name of 3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane (CID 162224796) is 3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane.
What is the SMILES notation for 3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane?
The canonical SMILES for 3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane is C.[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CC)=NN2)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CC)N=N2)cc1C(F)(F)F.
What is the InChIKey of 3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane?
The InChIKey is ZUPKWJDPCWIEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15F3N4O.CH4/c2*1-4-9-8-14(2,22-21-9)13(23)20-10-5-6-12(19-3)11(7-10)15(16,17)18;/h5-7,22H,4,8H2,1-2H3,(H,20,23);5-7,9H,4,8H2,1-2H3,(H,20,23);1H4.
What are the key properties of 3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane?
3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane has a molecular weight of 664.66 g/mol, XLogP of 8.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane is sourced from PubChem (CID 162224796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).