(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C14H14BrN3O4 — CID 7875383

IUPAC(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCc2cccc(Br)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O4/c1-9-14(18(20)21)10(2)17(16-9)7-13(19)22-8-11-4-3-5-12(15)6-11/h3-6H,7-8H2,1-2H3
InChIKeyXHUJZJYBKOCIQA-UHFFFAOYSA-N
MW368.19 g/mol
LogP2.91
Rot. Bonds5

About (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7875383) has the molecular formula C14H14BrN3O4 and a molecular weight of 368.19 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7875383
Molecular FormulaC14H14BrN3O4
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Name(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCc2cccc(Br)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O4/c1-9-14(18(20)21)10(2)17(16-9)7-13(19)22-8-11-4-3-5-12(15)6-11/h3-6H,7-8H2,1-2H3
InChIKeyXHUJZJYBKOCIQA-UHFFFAOYSA-N
XLogP2.91
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-tert-butylphenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869257
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26099907
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869533
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869523
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
(4-oxo-4-phenylbutyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4786150
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2482312
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
[(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852093
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869570

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7875383) is (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCc2cccc(Br)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is XHUJZJYBKOCIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4/c1-9-14(18(20)21)10(2)17(16-9)7-13(19)22-8-11-4-3-5-12(15)6-11/h3-6H,7-8H2,1-2H3.
What are the key properties of (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 368.19 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7875383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).