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

C27H20N4O6 — CID 50888118

IUPAC3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCOC(=O)c1cccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(C)nn4-c3cccc(C(=O)O)c3)o2)c1
InChIInChI=1S/C27H20N4O6/c1-14-22-23(21-10-9-20(36-21)15-5-3-7-17(11-15)27(34)35-2)19(13-28)24(29)37-25(22)31(30-14)18-8-4-6-16(12-18)26(32)33/h3-12,23H,29H2,1-2H3,(H,32,33)
InChIKeyRESABISQUYRVQH-UHFFFAOYSA-N
MW496.48 g/mol
LogP4.14
Rot. Bonds5

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

3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (PubChem CID 50888118) has the molecular formula C27H20N4O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
PubChem CID50888118
Molecular FormulaC27H20N4O6
Molecular Weight496.48 g/mol
Exact Mass496.14
IUPAC Name3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCOC(=O)c1cccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(C)nn4-c3cccc(C(=O)O)c3)o2)c1
InChIInChI=1S/C27H20N4O6/c1-14-22-23(21-10-9-20(36-21)15-5-3-7-17(11-15)27(34)35-2)19(13-28)24(29)37-25(22)31(30-14)18-8-4-6-16(12-18)26(32)33/h3-12,23H,29H2,1-2H3,(H,32,33)
InChIKeyRESABISQUYRVQH-UHFFFAOYSA-N
XLogP4.14
TPSA153.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888109
3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
CID 50888133
3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888777
3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888849
6-amino-3-methyl-4-[5-(2-nitrophenyl)furan-2-yl]-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2918720
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486
(4R)-6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983491
6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 21177783
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533
(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (CID 50888118) is 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is COC(=O)c1cccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(C)nn4-c3cccc(C(=O)O)c3)o2)c1.
What is the InChIKey of 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The InChIKey is RESABISQUYRVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O6/c1-14-22-23(21-10-9-20(36-21)15-5-3-7-17(11-15)27(34)35-2)19(13-28)24(29)37-25(22)31(30-14)18-8-4-6-16(12-18)26(32)33/h3-12,23H,29H2,1-2H3,(H,32,33).
What are the key properties of 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid has a molecular weight of 496.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50888118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).