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

C21H16N4O3 — CID 50888133

IUPAC3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c2c1C(c1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H16N4O3/c1-12-17-18(13-6-3-2-4-7-13)16(11-22)19(23)28-20(17)25(24-12)15-9-5-8-14(10-15)21(26)27/h2-10,18H,23H2,1H3,(H,26,27)
InChIKeyYMKSLRVFYJVMSD-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.10
Rot. Bonds3

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

3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid (PubChem CID 50888133) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
PubChem CID50888133
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c2c1C(c1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H16N4O3/c1-12-17-18(13-6-3-2-4-7-13)16(11-22)19(23)28-20(17)25(24-12)15-9-5-8-14(10-15)21(26)27/h2-10,18H,23H2,1H3,(H,26,27)
InChIKeyYMKSLRVFYJVMSD-UHFFFAOYSA-N
XLogP3.10
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(6-amino-5-cyano-3-methyl-4-phenyl-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

Related Compounds

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-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888777
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486
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-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888849
6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017
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
(4R)-6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983491
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4739438
(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

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid?
The IUPAC name of 3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid (CID 50888133) is 3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid is Cc1nn(-c2cccc(C(=O)O)c2)c2c1C(c1ccccc1)C(C#N)=C(N)O2.
What is the InChIKey of 3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid?
The InChIKey is YMKSLRVFYJVMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-12-17-18(13-6-3-2-4-7-13)16(11-22)19(23)28-20(17)25(24-12)15-9-5-8-14(10-15)21(26)27/h2-10,18H,23H2,1H3,(H,26,27).
What are the key properties of 3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid?
3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid is sourced from PubChem (CID 50888133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).