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

C19H14N4O4 — CID 565752

IUPAC[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
SMILESCc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C19H14N4O4/c1-10-15-16(13(9-20)17(21)27-18(15)23-22-10)11-4-6-12(7-5-11)26-19(24)14-3-2-8-25-14/h2-8,16H,21H2,1H3,(H,22,23)
InChIKeyYNUGWMQBQHUMLQ-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.75
Rot. Bonds3

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

[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate (PubChem CID 565752) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
PubChem CID565752
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate
SMILESCc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C19H14N4O4/c1-10-15-16(13(9-20)17(21)27-18(15)23-22-10)11-4-6-12(7-5-11)26-19(24)14-3-2-8-25-14/h2-8,16H,21H2,1H3,(H,22,23)
InChIKeyYNUGWMQBQHUMLQ-UHFFFAOYSA-N
XLogP2.75
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.75
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-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate (CID 565752) is [4-(6-amino-5-cyano-3-methyl-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-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate is Cc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
The InChIKey is YNUGWMQBQHUMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c1-10-15-16(13(9-20)17(21)27-18(15)23-22-10)11-4-6-12(7-5-11)26-19(24)14-3-2-8-25-14/h2-8,16H,21H2,1H3,(H,22,23).
What are the key properties of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate?
[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 2.75, 3 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-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 565752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).