3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C22H17F3N6O2 — CID 129315830

IUPAC3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCCn1cc(-c2ccnc(-c3ncc(-c4ccccc4)[nH]3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N6.C2HF3O2/c21-8-4-10-26-14-17(12-24-26)16-7-9-22-18(11-16)20-23-13-19(25-20)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-7,9,11-14H,4,10H2,(H,23,25);(H,6,7)
InChIKeyMCHYVLGIVCXQBF-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.55
Rot. Bonds5

About 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 129315830) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID129315830
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCCn1cc(-c2ccnc(-c3ncc(-c4ccccc4)[nH]3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N6.C2HF3O2/c21-8-4-10-26-14-17(12-24-26)16-7-9-22-18(11-16)20-23-13-19(25-20)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-7,9,11-14H,4,10H2,(H,23,25);(H,6,7)
InChIKeyMCHYVLGIVCXQBF-UHFFFAOYSA-N
XLogP4.55
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 129315830) is 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is N#CCCn1cc(-c2ccnc(-c3ncc(-c4ccccc4)[nH]3)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is MCHYVLGIVCXQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6.C2HF3O2/c21-8-4-10-26-14-17(12-24-26)16-7-9-22-18(11-16)20-23-13-19(25-20)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-7,9,11-14H,4,10H2,(H,23,25);(H,6,7).
What are the key properties of 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129315830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).