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

C32H34F6N8O2 — CID 158284199

IUPACN-[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
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CCC)=NN2)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CCC)N=N2)cc1C(F)(F)F
InChIInChI=1S/2C16H17F3N4O/c2*1-4-5-11-9-15(2,23-22-11)14(24)21-10-6-7-13(20-3)12(8-10)16(17,18)19/h6-8,23H,4-5,9H2,1-2H3,(H,21,24);6-8,11H,4-5,9H2,1-2H3,(H,21,24)
InChIKeyGKOPUHABUKMVJS-UHFFFAOYSA-N
MW676.67 g/mol
LogP9.08
Rot. Bonds8

About 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

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 (PubChem CID 158284199) has the molecular formula C32H34F6N8O2 and a molecular weight of 676.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158284199
Molecular FormulaC32H34F6N8O2
Molecular Weight676.67 g/mol
Exact Mass676.27
IUPAC NameN-[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
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CCC)=NN2)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CCC)N=N2)cc1C(F)(F)F
InChIInChI=1S/2C16H17F3N4O/c2*1-4-5-11-9-15(2,23-22-11)14(24)21-10-6-7-13(20-3)12(8-10)16(17,18)19/h6-8,23H,4-5,9H2,1-2H3,(H,21,24);6-8,11H,4-5,9H2,1-2H3,(H,21,24)
InChIKeyGKOPUHABUKMVJS-UHFFFAOYSA-N
XLogP9.08
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.67
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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

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
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]-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-(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
(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
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16757068

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(NC(=O)C2(C)CC(CCC)=NN2)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)C2(C)CC(CCC)N=N2)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GKOPUHABUKMVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17F3N4O/c2*1-4-5-11-9-15(2,23-22-11)14(24)21-10-6-7-13(20-3)12(8-10)16(17,18)19/h6-8,23H,4-5,9H2,1-2H3,(H,21,24);6-8,11H,4-5,9H2,1-2H3,(H,21,24).
What are the key properties of 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?
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 has a molecular weight of 676.67 g/mol, XLogP of 9.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158284199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).