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

C19H14N4O4 — CID 50888109

IUPAC3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIInChI=1S/C19H14N4O4/c1-10-15-16(14-6-3-7-26-14)13(9-20)17(21)27-18(15)23(22-10)12-5-2-4-11(8-12)19(24)25/h2-8,16H,21H2,1H3,(H,24,25)
InChIKeyFOWZWFPBXQXUPZ-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.69
Rot. Bonds3

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

3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (PubChem CID 50888109) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
PubChem CID50888109
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIInChI=1S/C19H14N4O4/c1-10-15-16(14-6-3-7-26-14)13(9-20)17(21)27-18(15)23(22-10)12-5-2-4-11(8-12)19(24)25/h2-8,16H,21H2,1H3,(H,24,25)
InChIKeyFOWZWFPBXQXUPZ-UHFFFAOYSA-N
XLogP2.69
TPSA127.30 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 ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
CID 50888133
(4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 869535
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-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888118
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
(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-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 845566
4-[5-(4-acetylphenyl)furan-2-yl]-6-amino-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884886
(4R)-6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983491
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533
6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-cyano-4-(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-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (CID 50888109) is 3-[6-amino-5-cyano-4-(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-(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-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is Cc1nn(-c2cccc(C(=O)O)c2)c2c1C(c1ccco1)C(C#N)=C(N)O2.
What is the InChIKey of 3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The InChIKey is FOWZWFPBXQXUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c1-10-15-16(14-6-3-7-26-14)13(9-20)17(21)27-18(15)23(22-10)12-5-2-4-11(8-12)19(24)25/h2-8,16H,21H2,1H3,(H,24,25).
What are the key properties of 3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid has a molecular weight of 362.35 g/mol, XLogP of 2.69, 3 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-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50888109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).