(4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate

C20H20BrN3O7 — CID 3742898

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate
SMILESCOc1cc(COC(=O)N2CCCN2C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H20BrN3O7/c1-29-17-10-14(16(24(27)28)11-18(17)30-2)12-31-20(26)23-9-3-8-22(23)19(25)13-4-6-15(21)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyWOOPBRRDQMWQJK-UHFFFAOYSA-N
MW494.30 g/mol
LogP3.77
Rot. Bonds6

About (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate

(4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate (PubChem CID 3742898) has the molecular formula C20H20BrN3O7 and a molecular weight of 494.30 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate
PubChem CID3742898
Molecular FormulaC20H20BrN3O7
Molecular Weight494.30 g/mol
Exact Mass493.05
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate
SMILESCOc1cc(COC(=O)N2CCCN2C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H20BrN3O7/c1-29-17-10-14(16(24(27)28)11-18(17)30-2)12-31-20(26)23-9-3-8-22(23)19(25)13-4-6-15(21)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyWOOPBRRDQMWQJK-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone
CID 5013409
(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate
CID 3599416
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
CID 163326602
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate (CID 3742898) is (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate is COc1cc(COC(=O)N2CCCN2C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate?
The InChIKey is WOOPBRRDQMWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O7/c1-29-17-10-14(16(24(27)28)11-18(17)30-2)12-31-20(26)23-9-3-8-22(23)19(25)13-4-6-15(21)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate?
(4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate has a molecular weight of 494.30 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate is sourced from PubChem (CID 3742898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).