[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

C20H17N3O5 — CID 8552909

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(-n3nccc3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5/c1-13-3-4-16(11-18(13)23(26)27)19(24)12-28-20(25)15-5-7-17(8-6-15)22-14(2)9-10-21-22/h3-11H,12H2,1-2H3
InChIKeyQBRTTXQTUIENGY-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.44
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8552909) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8552909
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(-n3nccc3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5/c1-13-3-4-16(11-18(13)23(26)27)19(24)12-28-20(25)15-5-7-17(8-6-15)22-14(2)9-10-21-22/h3-11H,12H2,1-2H3
InChIKeyQBRTTXQTUIENGY-UHFFFAOYSA-N
XLogP3.44
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8643990
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395520
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382212
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7226218
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904138

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8552909) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(-n3nccc3C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is QBRTTXQTUIENGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-13-3-4-16(11-18(13)23(26)27)19(24)12-28-20(25)15-5-7-17(8-6-15)22-14(2)9-10-21-22/h3-11H,12H2,1-2H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 379.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8552909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).