1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile

C20H16N6O2 — CID 178115410

IUPAC1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
SMILESCc1c(C(=O)N2CC(C#N)C2)cn2nccc(Oc3ccc4[nH]ncc4c3)c12
InChIInChI=1S/C20H16N6O2/c1-12-16(20(27)25-9-13(7-21)10-25)11-26-19(12)18(4-5-23-26)28-15-2-3-17-14(6-15)8-22-24-17/h2-6,8,11,13H,9-10H2,1H3,(H,22,24)
InChIKeyAHYXEAUPNIJUTP-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.91
Rot. Bonds3

About 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile

1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile (PubChem CID 178115410) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
PubChem CID178115410
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
SMILESCc1c(C(=O)N2CC(C#N)C2)cn2nccc(Oc3ccc4[nH]ncc4c3)c12
InChIInChI=1S/C20H16N6O2/c1-12-16(20(27)25-9-13(7-21)10-25)11-26-19(12)18(4-5-23-26)28-15-2-3-17-14(6-15)8-22-24-17/h2-6,8,11,13H,9-10H2,1H3,(H,22,24)
InChIKeyAHYXEAUPNIJUTP-UHFFFAOYSA-N
XLogP2.91
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile (CID 178115410) is 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile is Cc1c(C(=O)N2CC(C#N)C2)cn2nccc(Oc3ccc4[nH]ncc4c3)c12.
What is the InChIKey of 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The InChIKey is AHYXEAUPNIJUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-12-16(20(27)25-9-13(7-21)10-25)11-26-19(12)18(4-5-23-26)28-15-2-3-17-14(6-15)8-22-24-17/h2-6,8,11,13H,9-10H2,1H3,(H,22,24).
What are the key properties of 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile has a molecular weight of 372.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 178115410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).