6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C18H16N6O2 — CID 135133157

About 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 135133157) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 135133157
• Molecular Formula: C18H16N6O2
• Molecular Weight: 348.37 g/mol
• Exact Mass: 348.13
• IUPAC Name: 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: CCc1nn(C)c2c1C(c1ccc(-c3nnco3)cc1)C(C#N)=C(N)O2
• InChI: InChI=1S/C18H16N6O2/c1-3-13-15-14(12(8-19)16(20)26-18(15)24(2)23-13)10-4-6-11(7-5-10)17-22-21-9-25-17/h4-7,9,14H,3,20H2,1-2H3
• InChIKey: TYHQGJAHPFASLX-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 115.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.37
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 135133157) is 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CCc1nn(C)c2c1C(c1ccc(-c3nnco3)cc1)C(C#N)=C(N)O2.

What is the InChIKey of 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is TYHQGJAHPFASLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-3-13-15-14(12(8-19)16(20)26-18(15)24(2)23-13)10-4-6-11(7-5-10)17-22-21-9-25-17/h4-7,9,14H,3,20H2,1-2H3.

What are the key properties of 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 348.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 135133157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).