3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline

C19H14N6 — CID 138491240

IUPAC3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline
SMILESNc1cccc(-c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIInChI=1S/C19H14N6/c20-13-4-1-3-12(9-13)17-10-15-14(6-8-21-19(15)24-17)16-11-23-25-18(16)5-2-7-22-25/h1-11H,20H2,(H,21,24)
InChIKeyIHSKPBBTUBDQAG-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.52
Rot. Bonds2

About 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline

3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline (PubChem CID 138491240) has the molecular formula C19H14N6 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline.

Molecular Properties

Compound Name3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline
PubChem CID138491240
Molecular FormulaC19H14N6
Molecular Weight326.36 g/mol
Exact Mass326.13
IUPAC Name3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline
SMILESNc1cccc(-c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIInChI=1S/C19H14N6/c20-13-4-1-3-12(9-13)17-10-15-14(6-8-21-19(15)24-17)16-11-23-25-18(16)5-2-7-22-25/h1-11H,20H2,(H,21,24)
InChIKeyIHSKPBBTUBDQAG-UHFFFAOYSA-N
XLogP3.52
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline?
The IUPAC name of 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline (CID 138491240) is 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline.
What is the SMILES notation for 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline?
The canonical SMILES for 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline is Nc1cccc(-c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1.
What is the InChIKey of 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline?
The InChIKey is IHSKPBBTUBDQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6/c20-13-4-1-3-12(9-13)17-10-15-14(6-8-21-19(15)24-17)16-11-23-25-18(16)5-2-7-22-25/h1-11H,20H2,(H,21,24).
What are the key properties of 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline?
3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline has a molecular weight of 326.36 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline is sourced from PubChem (CID 138491240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).