3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid

C19H12F3N5O2 — CID 68905101

IUPAC3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2ccn(-c3ccnc4[nH]ccc34)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H11N5.C2HF3O2/c18-11-12-2-1-3-13(10-12)15-6-9-22(21-15)16-5-8-20-17-14(16)4-7-19-17;3-2(4,5)1(6)7/h1-10H,(H,19,20);(H,6,7)
InChIKeyMMERREDJXAVFPN-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.92
Rot. Bonds2

About 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68905101) has the molecular formula C19H12F3N5O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID68905101
Molecular FormulaC19H12F3N5O2
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC Name3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2ccn(-c3ccnc4[nH]ccc34)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H11N5.C2HF3O2/c18-11-12-2-1-3-13(10-12)15-6-9-22(21-15)16-5-8-20-17-14(16)4-7-19-17;3-2(4,5)1(6)7/h1-10H,(H,19,20);(H,6,7)
InChIKeyMMERREDJXAVFPN-UHFFFAOYSA-N
XLogP3.92
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 68905101) is 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(-c2ccn(-c3ccnc4[nH]ccc34)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is MMERREDJXAVFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5.C2HF3O2/c18-11-12-2-1-3-13(10-12)15-6-9-22(21-15)16-5-8-20-17-14(16)4-7-19-17;3-2(4,5)1(6)7/h1-10H,(H,19,20);(H,6,7).
What are the key properties of 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 399.33 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68905101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).