dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate

C19H15Br2N3O6 — CID 98044907

IUPACdimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccc(Br)cc2Br)[C@H]1C(=O)OC
InChIInChI=1S/C19H15Br2N3O6/c1-29-18(25)15-16(10-3-6-12(7-4-10)24(27)28)22-23(17(15)19(26)30-2)14-8-5-11(20)9-13(14)21/h3-9,15,17H,1-2H3/t15-,17+/m0/s1
InChIKeyHIWYADZTSABTQO-DOTOQJQBSA-N
MW541.15 g/mol
LogP3.67
Rot. Bonds5

About dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate

dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate (PubChem CID 98044907) has the molecular formula C19H15Br2N3O6 and a molecular weight of 541.15 g/mol. Its IUPAC name is dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate
PubChem CID98044907
Molecular FormulaC19H15Br2N3O6
Molecular Weight541.15 g/mol
Exact Mass538.93
IUPAC Namedimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccc(Br)cc2Br)[C@H]1C(=O)OC
InChIInChI=1S/C19H15Br2N3O6/c1-29-18(25)15-16(10-3-6-12(7-4-10)24(27)28)22-23(17(15)19(26)30-2)14-8-5-11(20)9-13(14)21/h3-9,15,17H,1-2H3/t15-,17+/m0/s1
InChIKeyHIWYADZTSABTQO-DOTOQJQBSA-N
XLogP3.67
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.15
LogP ≤ 53.67
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'}

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Related Compounds

methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 22303138
dimethyl (3R,4R)-2,5-diphenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 7071906
dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 102308433
dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
CID 162406946
5-(4-methoxyphenyl)-3,4-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 134940970
methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63980657
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
methyl 2-(2-bromo-4-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450045
(3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98166414
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
1-bromo-4-nitrobenzene;ethane
CID 91498714

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate (CID 98044907) is dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate is COC(=O)[C@H]1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccc(Br)cc2Br)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate?
The InChIKey is HIWYADZTSABTQO-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H15Br2N3O6/c1-29-18(25)15-16(10-3-6-12(7-4-10)24(27)28)22-23(17(15)19(26)30-2)14-8-5-11(20)9-13(14)21/h3-9,15,17H,1-2H3/t15-,17+/m0/s1.
What are the key properties of dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate?
dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate has a molecular weight of 541.15 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate is sourced from PubChem (CID 98044907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).