3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine

C21H26N4 — CID 70295130

IUPAC3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC/C=C(/c1cnc2[nH]cc(-c3cnn(C)c3)c2c1)C1C(C)C1(C)C
InChIInChI=1S/C21H26N4/c1-6-7-16(19-13(2)21(19,3)4)14-8-17-18(11-23-20(17)22-9-14)15-10-24-25(5)12-15/h7-13,19H,6H2,1-5H3,(H,22,23)/b16-7-
InChIKeyICCDXGRLHUEQPQ-APSNUPSMSA-N
MW334.47 g/mol
LogP5.05
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine

3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 70295130) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID70295130
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC/C=C(/c1cnc2[nH]cc(-c3cnn(C)c3)c2c1)C1C(C)C1(C)C
InChIInChI=1S/C21H26N4/c1-6-7-16(19-13(2)21(19,3)4)14-8-17-18(11-23-20(17)22-9-14)15-10-24-25(5)12-15/h7-13,19H,6H2,1-5H3,(H,22,23)/b16-7-
InChIKeyICCDXGRLHUEQPQ-APSNUPSMSA-N
XLogP5.05
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine (CID 70295130) is 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine is CC/C=C(/c1cnc2[nH]cc(-c3cnn(C)c3)c2c1)C1C(C)C1(C)C.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ICCDXGRLHUEQPQ-APSNUPSMSA-N. The full InChI is InChI=1S/C21H26N4/c1-6-7-16(19-13(2)21(19,3)4)14-8-17-18(11-23-20(17)22-9-14)15-10-24-25(5)12-15/h7-13,19H,6H2,1-5H3,(H,22,23)/b16-7-.
What are the key properties of 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 334.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70295130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).