dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate

C18H19N3O7 — CID 15505761

IUPACdimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O7/c1-18(2)9-12(22)19-15(17(24)28-4)13(16(23)27-3)14(20(18)19)10-5-7-11(8-6-10)21(25)26/h5-8,14H,9H2,1-4H3
InChIKeyJRARDTWWTACOEO-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.48
Rot. Bonds4

About dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate

dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (PubChem CID 15505761) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
PubChem CID15505761
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Namedimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O7/c1-18(2)9-12(22)19-15(17(24)28-4)13(16(23)27-3)14(20(18)19)10-5-7-11(8-6-10)21(25)26/h5-8,14H,9H2,1-4H3
InChIKeyJRARDTWWTACOEO-UHFFFAOYSA-N
XLogP1.48
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate 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

6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one
CID 132514331
dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 102207240
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl (5R)-7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1181166
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370
dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11879741
methyl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343002
dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135053191

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (CID 15505761) is dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The InChIKey is JRARDTWWTACOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-18(2)9-12(22)19-15(17(24)28-4)13(16(23)27-3)14(20(18)19)10-5-7-11(8-6-10)21(25)26/h5-8,14H,9H2,1-4H3.
What are the key properties of dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate has a molecular weight of 389.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is sourced from PubChem (CID 15505761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).