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

C21H19F3N4O — CID 59855252

IUPAC3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(c3ccc(CC)cc3)=NN2)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/h5-11,28H,4,12H2,1-2H3,(H,26,29)
InChIKeyCUHUFRSVNGLKTN-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.91
Rot. Bonds4

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

3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide (PubChem CID 59855252) 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-1,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
PubChem CID59855252
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(c3ccc(CC)cc3)=NN2)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/h5-11,28H,4,12H2,1-2H3,(H,26,29)
InChIKeyCUHUFRSVNGLKTN-UHFFFAOYSA-N
XLogP4.91
TPSA57.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.91
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 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide (CID 59855252) is 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide is [C-]#[N+]c1ccc(NC(=O)C2(C)CC(c3ccc(CC)cc3)=NN2)cc1C(F)(F)F.
What is the InChIKey of 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide?
The InChIKey is CUHUFRSVNGLKTN-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/h5-11,28H,4,12H2,1-2H3,(H,26,29).
What are the key properties of 3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide?
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 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-1,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 59855252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).