4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

C17H19F3N4O2 — CID 68904990

IUPAC4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCC(CC)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4.C2HF3O2/c1-3-12(4-2)19-10-11(9-18-19)13-5-7-16-15-14(13)6-8-17-15;3-2(4,5)1(6)7/h5-10,12H,3-4H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyHKTYCMFWONBXRL-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.42
Rot. Bonds4

About 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 68904990) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID68904990
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCC(CC)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4.C2HF3O2/c1-3-12(4-2)19-10-11(9-18-19)13-5-7-16-15-14(13)6-8-17-15;3-2(4,5)1(6)7/h5-10,12H,3-4H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyHKTYCMFWONBXRL-UHFFFAOYSA-N
XLogP4.42
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (CID 68904990) is 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is CCC(CC)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is HKTYCMFWONBXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4.C2HF3O2/c1-3-12(4-2)19-10-11(9-18-19)13-5-7-16-15-14(13)6-8-17-15;3-2(4,5)1(6)7/h5-10,12H,3-4H2,1-2H3,(H,16,17);(H,6,7).
What are the key properties of 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 368.36 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68904990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).