3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid

C16H17Cl2F3N4O3 — CID 166238520

IUPAC3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CN)C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16Cl2N4O.C2HF3O2/c1-14(2,8-17)13(21)18-12-5-6-20(19-12)11-4-3-9(15)7-10(11)16;3-2(4,5)1(6)7/h3-7H,8,17H2,1-2H3,(H,18,19,21);(H,6,7)
InChIKeyNYPTVQPFFJFWFP-UHFFFAOYSA-N
MW441.24 g/mol
LogP3.74
Rot. Bonds4

About 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid

3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 166238520) has the molecular formula C16H17Cl2F3N4O3 and a molecular weight of 441.24 g/mol. Its IUPAC name is 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID166238520
Molecular FormulaC16H17Cl2F3N4O3
Molecular Weight441.24 g/mol
Exact Mass440.06
IUPAC Name3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CN)C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16Cl2N4O.C2HF3O2/c1-14(2,8-17)13(21)18-12-5-6-20(19-12)11-4-3-9(15)7-10(11)16;3-2(4,5)1(6)7/h3-7H,8,17H2,1-2H3,(H,18,19,21);(H,6,7)
InChIKeyNYPTVQPFFJFWFP-UHFFFAOYSA-N
XLogP3.74
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid (CID 166238520) is 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid is CC(C)(CN)C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NYPTVQPFFJFWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O.C2HF3O2/c1-14(2,8-17)13(21)18-12-5-6-20(19-12)11-4-3-9(15)7-10(11)16;3-2(4,5)1(6)7/h3-7H,8,17H2,1-2H3,(H,18,19,21);(H,6,7).
What are the key properties of 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?
3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 441.24 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166238520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).