(4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone

C20H20BrN3O7 — CID 5013409

IUPAC(4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN2C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H20BrN3O7/c1-29-15-11-14(16(24(27)28)18(31-3)17(15)30-2)20(26)23-10-4-9-22(23)19(25)12-5-7-13(21)8-6-12/h5-8,11H,4,9-10H2,1-3H3
InChIKeyZMLZCRPDMBYRBB-UHFFFAOYSA-N
MW494.30 g/mol
LogP3.29
Rot. Bonds6

About (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone

(4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone (PubChem CID 5013409) has the molecular formula C20H20BrN3O7 and a molecular weight of 494.30 g/mol. Its IUPAC name is (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone
PubChem CID5013409
Molecular FormulaC20H20BrN3O7
Molecular Weight494.30 g/mol
Exact Mass493.05
IUPAC Name(4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN2C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H20BrN3O7/c1-29-15-11-14(16(24(27)28)18(31-3)17(15)30-2)20(26)23-10-4-9-22(23)19(25)12-5-7-13(21)8-6-12/h5-8,11H,4,9-10H2,1-3H3
InChIKeyZMLZCRPDMBYRBB-UHFFFAOYSA-N
XLogP3.29
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 53.29
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'}

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Related Compounds

(4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate
CID 3742898
(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 27669894
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24552262
[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 46536275
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24515622
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 42572797
N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454886
3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide
CID 55588364
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone (CID 5013409) is (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone is COc1cc(C(=O)N2CCCN2C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone?
The InChIKey is ZMLZCRPDMBYRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O7/c1-29-15-11-14(16(24(27)28)18(31-3)17(15)30-2)20(26)23-10-4-9-22(23)19(25)12-5-7-13(21)8-6-12/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone?
(4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone has a molecular weight of 494.30 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone is sourced from PubChem (CID 5013409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).