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

C21H19F3N4O — CID 90994022

IUPAC3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(c3ccc(CC)cc3)N=N2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O/c1-4-13-5-7-14(8-6-13)18-12-20(2,28-27-18)19(29)26-15-9-10-17(25-3)16(11-15)21(22,23)24/h5-11,18H,4,12H2,1-2H3,(H,26,29)
InChIKeyUNAYTOYHRNYSDH-UHFFFAOYSA-N
MW400.40 g/mol
LogP6.11
Rot. Bonds4

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

3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 90994022) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID90994022
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(c3ccc(CC)cc3)N=N2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O/c1-4-13-5-7-14(8-6-13)18-12-20(2,28-27-18)19(29)26-15-9-10-17(25-3)16(11-15)21(22,23)24/h5-11,18H,4,12H2,1-2H3,(H,26,29)
InChIKeyUNAYTOYHRNYSDH-UHFFFAOYSA-N
XLogP6.11
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16757068
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-propyl-1,4-dihydropyrazole-5-carboxamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-propyl-3,4-dihydropyrazole-5-carboxamide
CID 158284199
ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate
CID 91415431
N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 59855235
N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
CID 91396607
3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855244
N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide
CID 59855264
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 66619964
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide (CID 90994022) is 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide is [C-]#[N+]c1ccc(NC(=O)C2(C)CC(c3ccc(CC)cc3)N=N2)cc1C(F)(F)F.
What is the InChIKey of 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is UNAYTOYHRNYSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-4-13-5-7-14(8-6-13)18-12-20(2,28-27-18)19(29)26-15-9-10-17(25-3)16(11-15)21(22,23)24/h5-11,18H,4,12H2,1-2H3,(H,26,29).
What are the key properties of 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide?
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 90994022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).