6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C21H17FN4O — CID 660166

IUPAC6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN4O/c1-12-3-9-16(10-4-12)26-21-18(13(2)25-26)19(17(11-23)20(24)27-21)14-5-7-15(22)8-6-14/h3-10,19H,24H2,1-2H3
InChIKeyKJEVULZDYBGWIC-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.85
Rot. Bonds2

About 6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 660166) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is 6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID660166
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC Name6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN4O/c1-12-3-9-16(10-4-12)26-21-18(13(2)25-26)19(17(11-23)20(24)27-21)14-5-7-15(22)8-6-14/h3-10,19H,24H2,1-2H3
InChIKeyKJEVULZDYBGWIC-UHFFFAOYSA-N
XLogP3.85
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 660166) is 6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(F)cc2)cc1.
What is the InChIKey of 6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is KJEVULZDYBGWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c1-12-3-9-16(10-4-12)26-21-18(13(2)25-26)19(17(11-23)20(24)27-21)14-5-7-15(22)8-6-14/h3-10,19H,24H2,1-2H3.
What are the key properties of 6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 360.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 660166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).