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

C16H14F3N5O2 — CID 175719041

IUPAC3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccnc3[nH]ccc23)cc1CCC#N.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13N5.C2HF3O2/c1-10-11(3-2-6-15)9-19(18-10)13-5-8-17-14-12(13)4-7-16-14;3-2(4,5)1(6)7/h4-5,7-9H,2-3H2,1H3,(H,16,17);(H,6,7)
InChIKeyRNWHSVBZYOBDEW-UHFFFAOYSA-N
MW365.32 g/mol
LogP3.15
Rot. Bonds3

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

3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 175719041) has the molecular formula C16H14F3N5O2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID175719041
Molecular FormulaC16H14F3N5O2
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Name3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccnc3[nH]ccc23)cc1CCC#N.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13N5.C2HF3O2/c1-10-11(3-2-6-15)9-19(18-10)13-5-8-17-14-12(13)4-7-16-14;3-2(4,5)1(6)7/h4-5,7-9H,2-3H2,1H3,(H,16,17);(H,6,7)
InChIKeyRNWHSVBZYOBDEW-UHFFFAOYSA-N
XLogP3.15
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(Z)-but-2-enyl]-3-methylpyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
CID 163546813
4-[3-methyl-4-(pyrimidin-5-ylmethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
CID 143489102
3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68905101
4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid
CID 66597217
4-[3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
CID 118056000
cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 68905075
4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 68904990
3-(furan-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 68907553
3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597389
3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597798
3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid
CID 66597387
5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 87620483

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 175719041) is 3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccnc3[nH]ccc23)cc1CCC#N.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is RNWHSVBZYOBDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5.C2HF3O2/c1-10-11(3-2-6-15)9-19(18-10)13-5-8-17-14-12(13)4-7-16-14;3-2(4,5)1(6)7/h4-5,7-9H,2-3H2,1H3,(H,16,17);(H,6,7).
What are the key properties of 3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid?
3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 365.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175719041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).