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

C21H18N4O4 — CID 2908286

IUPAC[4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
SMILESCCCc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N4O4/c1-2-4-15-18-17(14(11-22)19(23)29-20(18)25-24-15)12-6-8-13(9-7-12)28-21(26)16-5-3-10-27-16/h3,5-10,17H,2,4,23H2,1H3,(H,24,25)
InChIKeyJHGJCBBDIBIKPL-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.39
Rot. Bonds5

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

[4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate (PubChem CID 2908286) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is [4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
PubChem CID2908286
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name[4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
SMILESCCCc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N4O4/c1-2-4-15-18-17(14(11-22)19(23)29-20(18)25-24-15)12-6-8-13(9-7-12)28-21(26)16-5-3-10-27-16/h3,5-10,17H,2,4,23H2,1H3,(H,24,25)
InChIKeyJHGJCBBDIBIKPL-UHFFFAOYSA-N
XLogP3.39
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.39
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-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate (CID 2908286) is [4-(6-amino-5-cyano-3-propyl-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-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate is CCCc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of [4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The InChIKey is JHGJCBBDIBIKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-2-4-15-18-17(14(11-22)19(23)29-20(18)25-24-15)12-6-8-13(9-7-12)28-21(26)16-5-3-10-27-16/h3,5-10,17H,2,4,23H2,1H3,(H,24,25).
What are the key properties of [4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
[4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.39, 5 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-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 2908286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).