2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid

C16H16ClF4N3O3 — CID 166427563

IUPAC2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(-c2ccccc2CNC(=O)C(F)Cl)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClFN3O.C2HF3O2/c1-9-7-10(2)19(18-9)12-6-4-3-5-11(12)8-17-14(20)13(15)16;3-2(4,5)1(6)7/h3-7,13H,8H2,1-2H3,(H,17,20);(H,6,7)
InChIKeyZIIOHYVWFMWHDS-UHFFFAOYSA-N
MW409.77 g/mol
LogP3.27
Rot. Bonds4

About 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid

2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 166427563) has the molecular formula C16H16ClF4N3O3 and a molecular weight of 409.77 g/mol. Its IUPAC name is 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID166427563
Molecular FormulaC16H16ClF4N3O3
Molecular Weight409.77 g/mol
Exact Mass409.08
IUPAC Name2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(-c2ccccc2CNC(=O)C(F)Cl)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClFN3O.C2HF3O2/c1-9-7-10(2)19(18-9)12-6-4-3-5-11(12)8-17-14(20)13(15)16;3-2(4,5)1(6)7/h3-7,13H,8H2,1-2H3,(H,17,20);(H,6,7)
InChIKeyZIIOHYVWFMWHDS-UHFFFAOYSA-N
XLogP3.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.77
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3,3,4,4-tetrafluoro-2-methylbutanamide
CID 167792453
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CID 119340285
3-amino-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]butanamide
CID 119812835
1-(2-ethylphenyl)-3,5-dimethylpyrazole
CID 39240354
1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471567
2-(cyclopropylmethylamino)-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]acetamide;hydrochloride
CID 119812822
1-cyclobutyl-3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea
CID 75381169
[2-(3,5-dimethylpyrazol-1-yl)phenyl]methanol
CID 12746736
3-amino-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 119812807
3-amino-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119812811
2-(3,5-dimethylpyrazol-1-yl)-N-[(2-piperidin-1-ylphenyl)methyl]benzamide
CID 171676342
(3S)-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97068500

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid (CID 166427563) is 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid is Cc1cc(C)n(-c2ccccc2CNC(=O)C(F)Cl)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZIIOHYVWFMWHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O.C2HF3O2/c1-9-7-10(2)19(18-9)12-6-4-3-5-11(12)8-17-14(20)13(15)16;3-2(4,5)1(6)7/h3-7,13H,8H2,1-2H3,(H,17,20);(H,6,7).
What are the key properties of 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.77 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166427563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).