7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile

C18H14N6O2 — CID 156850645

IUPAC7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3cc(C#N)nnc32)ccc1N
InChIInChI=1S/C18H14N6O2/c19-7-11-5-10-1-4-15(18(10)24-23-11)26-12-2-3-14(20)13(6-12)17(21)16-8-22-9-25-16/h2-3,5-6,8-9,15,21H,1,4,20H2/b21-17-
InChIKeyCGZHJTQYPWJEFY-FXBPSFAMSA-N
MW346.35 g/mol
LogP2.40
Rot. Bonds4

About 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile

7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile (PubChem CID 156850645) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile
PubChem CID156850645
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3cc(C#N)nnc32)ccc1N
InChIInChI=1S/C18H14N6O2/c19-7-11-5-10-1-4-15(18(10)24-23-11)26-12-2-3-14(20)13(6-12)17(21)16-8-22-9-25-16/h2-3,5-6,8-9,15,21H,1,4,20H2/b21-17-
InChIKeyCGZHJTQYPWJEFY-FXBPSFAMSA-N
XLogP2.40
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile (CID 156850645) is 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile is [H]/N=C(\c1cnco1)c1cc(OC2CCc3cc(C#N)nnc32)ccc1N.
What is the InChIKey of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile?
The InChIKey is CGZHJTQYPWJEFY-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H14N6O2/c19-7-11-5-10-1-4-15(18(10)24-23-11)26-12-2-3-14(20)13(6-12)17(21)16-8-22-9-25-16/h2-3,5-6,8-9,15,21H,1,4,20H2/b21-17-.
What are the key properties of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile?
7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile has a molecular weight of 346.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carbonitrile is sourced from PubChem (CID 156850645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).