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

C21H18N4O4 — CID 3243771

IUPAC[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
SMILESCC(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N4O4/c1-11(2)18-17-16(14(10-22)19(23)29-20(17)25-24-18)12-5-7-13(8-6-12)28-21(26)15-4-3-9-27-15/h3-9,11,16H,23H2,1-2H3,(H,24,25)
InChIKeyOFHLATCYEMCERE-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.56
Rot. Bonds4

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

[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate (PubChem CID 3243771) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
PubChem CID3243771
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
SMILESCC(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N4O4/c1-11(2)18-17-16(14(10-22)19(23)29-20(17)25-24-18)12-5-7-13(8-6-12)28-21(26)15-4-3-9-27-15/h3-9,11,16H,23H2,1-2H3,(H,24,25)
InChIKeyOFHLATCYEMCERE-UHFFFAOYSA-N
XLogP3.56
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.56
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-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate (CID 3243771) is [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate is CC(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The InChIKey is OFHLATCYEMCERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-11(2)18-17-16(14(10-22)19(23)29-20(17)25-24-18)12-5-7-13(8-6-12)28-21(26)15-4-3-9-27-15/h3-9,11,16H,23H2,1-2H3,(H,24,25).
What are the key properties of [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 3243771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).