N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid

C23H21F3N6O3 — CID 154886751

IUPACN-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(c1ccccc1)n1nccc1NC(=O)Cn1ccc(-c2cccnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N6O.C2HF3O2/c1-16(17-6-3-2-4-7-17)27-20(9-12-23-27)24-21(28)15-26-13-10-19(25-26)18-8-5-11-22-14-18;3-2(4,5)1(6)7/h2-14,16H,15H2,1H3,(H,24,28);(H,6,7)
InChIKeyHWJOASXGUYJFCI-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.02
Rot. Bonds6

About N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid

N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 154886751) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID154886751
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC NameN-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(c1ccccc1)n1nccc1NC(=O)Cn1ccc(-c2cccnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N6O.C2HF3O2/c1-16(17-6-3-2-4-7-17)27-20(9-12-23-27)24-21(28)15-26-13-10-19(25-26)18-8-5-11-22-14-18;3-2(4,5)1(6)7/h2-14,16H,15H2,1H3,(H,24,28);(H,6,7)
InChIKeyHWJOASXGUYJFCI-UHFFFAOYSA-N
XLogP4.02
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid (CID 154886751) is N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid is CC(c1ccccc1)n1nccc1NC(=O)Cn1ccc(-c2cccnc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HWJOASXGUYJFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.C2HF3O2/c1-16(17-6-3-2-4-7-17)27-20(9-12-23-27)24-21(28)15-26-13-10-19(25-26)18-8-5-11-22-14-18;3-2(4,5)1(6)7/h2-14,16H,15H2,1H3,(H,24,28);(H,6,7).
What are the key properties of N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-phenylethyl)pyrazol-3-yl]-2-(3-pyridin-3-ylpyrazol-1-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).