3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid

C25H16Cl2N4O4 — CID 50888184

IUPAC3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c2c1C(c1ccc(-c3cccc(Cl)c3Cl)o1)C(C#N)=C(N)O2
InChIInChI=1S/C25H16Cl2N4O4/c1-12-20-21(19-9-8-18(34-19)15-6-3-7-17(26)22(15)27)16(11-28)23(29)35-24(20)31(30-12)14-5-2-4-13(10-14)25(32)33/h2-10,21H,29H2,1H3,(H,32,33)
InChIKeyLOUJGOJWYSVQSI-UHFFFAOYSA-N
MW507.33 g/mol
LogP5.66
Rot. Bonds4

About 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid

3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (PubChem CID 50888184) has the molecular formula C25H16Cl2N4O4 and a molecular weight of 507.33 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
PubChem CID50888184
Molecular FormulaC25H16Cl2N4O4
Molecular Weight507.33 g/mol
Exact Mass506.05
IUPAC Name3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c2c1C(c1ccc(-c3cccc(Cl)c3Cl)o1)C(C#N)=C(N)O2
InChIInChI=1S/C25H16Cl2N4O4/c1-12-20-21(19-9-8-18(34-19)15-6-3-7-17(26)22(15)27)16(11-28)23(29)35-24(20)31(30-12)14-5-2-4-13(10-14)25(32)33/h2-10,21H,29H2,1H3,(H,32,33)
InChIKeyLOUJGOJWYSVQSI-UHFFFAOYSA-N
XLogP5.66
TPSA127.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.33
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Analyze 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (CID 50888184) is 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is Cc1nn(-c2cccc(C(=O)O)c2)c2c1C(c1ccc(-c3cccc(Cl)c3Cl)o1)C(C#N)=C(N)O2.
What is the InChIKey of 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The InChIKey is LOUJGOJWYSVQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O4/c1-12-20-21(19-9-8-18(34-19)15-6-3-7-17(26)22(15)27)16(11-28)23(29)35-24(20)31(30-12)14-5-2-4-13(10-14)25(32)33/h2-10,21H,29H2,1H3,(H,32,33).
What are the key properties of 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid has a molecular weight of 507.33 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50888184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).