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

C22H20F3N5O2 — CID 59855244

IUPAC3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(Cc3ccc(NC(C)=O)cc3)=NN2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O2/c1-13(31)27-15-6-4-14(5-7-15)10-17-12-21(2,30-29-17)20(32)28-16-8-9-19(26-3)18(11-16)22(23,24)25/h4-9,11,30H,10,12H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyHTHPNWFNDLIDTB-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.50
Rot. Bonds5

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

3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide (PubChem CID 59855244) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
PubChem CID59855244
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(Cc3ccc(NC(C)=O)cc3)=NN2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O2/c1-13(31)27-15-6-4-14(5-7-15)10-17-12-21(2,30-29-17)20(32)28-16-8-9-19(26-3)18(11-16)22(23,24)25/h4-9,11,30H,10,12H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyHTHPNWFNDLIDTB-UHFFFAOYSA-N
XLogP4.50
TPSA86.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-1,4-dihydropyrazole-5-carboxamide
CID 59855252
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-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
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-ethyl-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 16756515
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 90994022
(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
N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide
CID 167577383
ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide
CID 90810434

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide (CID 59855244) is 3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide is [C-]#[N+]c1ccc(NC(=O)C2(C)CC(Cc3ccc(NC(C)=O)cc3)=NN2)cc1C(F)(F)F.
What is the InChIKey of 3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide?
The InChIKey is HTHPNWFNDLIDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13(31)27-15-6-4-14(5-7-15)10-17-12-21(2,30-29-17)20(32)28-16-8-9-19(26-3)18(11-16)22(23,24)25/h4-9,11,30H,10,12H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide?
3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 59855244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).