[4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate

C22H20N4O4 — CID 3240319

IUPAC[4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C22H20N4O4/c1-22(2,3)18-17-16(14(11-23)19(24)30-20(17)26-25-18)12-6-8-13(9-7-12)29-21(27)15-5-4-10-28-15/h4-10,16H,24H2,1-3H3,(H,25,26)
InChIKeyFARLAARCGKMBHE-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.74
Rot. Bonds3

About [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate

[4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate (PubChem CID 3240319) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
PubChem CID3240319
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name[4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C22H20N4O4/c1-22(2,3)18-17-16(14(11-23)19(24)30-20(17)26-25-18)12-6-8-13(9-7-12)29-21(27)15-5-4-10-28-15/h4-10,16H,24H2,1-3H3,(H,25,26)
InChIKeyFARLAARCGKMBHE-UHFFFAOYSA-N
XLogP3.74
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate (CID 3240319) is [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate is CC(C)(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The InChIKey is FARLAARCGKMBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-22(2,3)18-17-16(14(11-23)19(24)30-20(17)26-25-18)12-6-8-13(9-7-12)29-21(27)15-5-4-10-28-15/h4-10,16H,24H2,1-3H3,(H,25,26).
What are the key properties of [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
[4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 3240319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).