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

C23H24N6O — CID 135132716

IUPAC6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1nn(C2CC2)c2c1C(c1ccc(-n3ccnc3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H24N6O/c1-23(2,3)20-19-18(14-4-6-15(7-5-14)28-11-10-26-13-28)17(12-24)21(25)30-22(19)29(27-20)16-8-9-16/h4-7,10-11,13,16,18H,8-9,25H2,1-3H3
InChIKeyOWDSWFGYPRMHKK-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.92
Rot. Bonds3

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

6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 135132716) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID135132716
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1nn(C2CC2)c2c1C(c1ccc(-n3ccnc3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H24N6O/c1-23(2,3)20-19-18(14-4-6-15(7-5-14)28-11-10-26-13-28)17(12-24)21(25)30-22(19)29(27-20)16-8-9-16/h4-7,10-11,13,16,18H,8-9,25H2,1-3H3
InChIKeyOWDSWFGYPRMHKK-UHFFFAOYSA-N
XLogP3.92
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 135132716) is 6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CC(C)(C)c1nn(C2CC2)c2c1C(c1ccc(-n3ccnc3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is OWDSWFGYPRMHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-23(2,3)20-19-18(14-4-6-15(7-5-14)28-11-10-26-13-28)17(12-24)21(25)30-22(19)29(27-20)16-8-9-16/h4-7,10-11,13,16,18H,8-9,25H2,1-3H3.
What are the key properties of 6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 400.49 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-tert-butyl-1-cyclopropyl-4-(4-imidazol-1-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 135132716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).