6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C22H23N7O — CID 135132950

About 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 135132950) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 135132950
• Molecular Formula: C22H23N7O
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.20
• IUPAC Name: 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: CC(C)(C)n1nc(C2CC2)c2c1OC(N)=C(C#N)C2c1ccc(-n2cncn2)cc1
• InChI: InChI=1S/C22H23N7O/c1-22(2,3)29-21-18(19(27-29)14-4-5-14)17(16(10-23)20(24)30-21)13-6-8-15(9-7-13)28-12-25-11-26-28/h6-9,11-12,14,17H,4-5,24H2,1-3H3
• InChIKey: WHEYBSDPQMNCKO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	3.31
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-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 135132950) is 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CC(C)(C)n1nc(C2CC2)c2c1OC(N)=C(C#N)C2c1ccc(-n2cncn2)cc1.

What is the InChIKey of 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is WHEYBSDPQMNCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-22(2,3)29-21-18(19(27-29)14-4-5-14)17(16(10-23)20(24)30-21)13-6-8-15(9-7-13)28-12-25-11-26-28/h6-9,11-12,14,17H,4-5,24H2,1-3H3.

What are the key properties of 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-tert-butyl-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 135132950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).