3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile

C18H18N8O — CID 126930013

IUPAC3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nccnc4C#N)C3)n2)n1
InChIInChI=1S/C18H18N8O/c1-12-7-13(2)26(22-12)16-3-4-17(27)25(23-16)11-14-9-24(10-14)18-15(8-19)20-5-6-21-18/h3-7,14H,9-11H2,1-2H3
InChIKeyLIRFRDVBDYBLTB-UHFFFAOYSA-N
MW362.40 g/mol
LogP0.84
Rot. Bonds4

About 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile

3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 126930013) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile
PubChem CID126930013
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nccnc4C#N)C3)n2)n1
InChIInChI=1S/C18H18N8O/c1-12-7-13(2)26(22-12)16-3-4-17(27)25(23-16)11-14-9-24(10-14)18-15(8-19)20-5-6-21-18/h3-7,14H,9-11H2,1-2H3
InChIKeyLIRFRDVBDYBLTB-UHFFFAOYSA-N
XLogP0.84
TPSA105.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile (CID 126930013) is 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile is Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nccnc4C#N)C3)n2)n1.
What is the InChIKey of 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is LIRFRDVBDYBLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O/c1-12-7-13(2)26(22-12)16-3-4-17(27)25(23-16)11-14-9-24(10-14)18-15(8-19)20-5-6-21-18/h3-7,14H,9-11H2,1-2H3.
What are the key properties of 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile?
3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 362.40 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 126930013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).