(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate

C25H20N2O4 — CID 4862192

IUPAC(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(-n3nc(C)cc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H20N2O4/c1-17-16-23(18-6-4-3-5-7-18)27(26-17)21-12-8-20(9-13-21)25(29)31-22-14-10-19(11-15-22)24(28)30-2/h3-16H,1-2H3
InChIKeyHUDGHGIQLMEVKB-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.85
Rot. Bonds5

About (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate

(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate (PubChem CID 4862192) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
PubChem CID4862192
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(-n3nc(C)cc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H20N2O4/c1-17-16-23(18-6-4-3-5-7-18)27(26-17)21-12-8-20(9-13-21)25(29)31-22-14-10-19(11-15-22)24(28)30-2/h3-16H,1-2H3
InChIKeyHUDGHGIQLMEVKB-UHFFFAOYSA-N
XLogP4.85
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate 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

4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
CID 7140279
N,N-diethyl-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862170
N-(3-methoxypropyl)-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862190
N-cyclohexyl-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862165
1-(4-chlorophenyl)-3-methyl-5-phenylpyrazole
CID 4255927
4-(3-methyl-5-phenylpyrazol-1-yl)-N-(4-phenyldiazenylphenyl)benzamide
CID 4862205
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
N-(2,4-dichlorophenyl)-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862246
methyl 4-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 138994557
4-(3-methyl-5-phenylpyrazol-1-yl)pyridine
CID 12069784
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate (CID 4862192) is (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate is COC(=O)c1ccc(OC(=O)c2ccc(-n3nc(C)cc3-c3ccccc3)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate?
The InChIKey is HUDGHGIQLMEVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-17-16-23(18-6-4-3-5-7-18)27(26-17)21-12-8-20(9-13-21)25(29)31-22-14-10-19(11-15-22)24(28)30-2/h3-16H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate?
(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate has a molecular weight of 412.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate is sourced from PubChem (CID 4862192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).