benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

C20H19N3O4 — CID 9063855

IUPACbenzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCc3ccccc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4/c1-14-19(23(25)26)15(2)22(21-14)12-16-8-10-18(11-9-16)20(24)27-13-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3
InChIKeyDRJLDVMNAMPOHF-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.81
Rot. Bonds6

About benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 9063855) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID9063855
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namebenzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCc3ccccc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4/c1-14-19(23(25)26)15(2)22(21-14)12-16-8-10-18(11-9-16)20(24)27-13-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3
InChIKeyDRJLDVMNAMPOHF-UHFFFAOYSA-N
XLogP3.81
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.81
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-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063962
[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063897
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 47589947
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
[(1R)-1-cyanoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063956
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063917
(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 16797085
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 9063855) is benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2ccc(C(=O)OCc3ccccc3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is DRJLDVMNAMPOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14-19(23(25)26)15(2)22(21-14)12-16-8-10-18(11-9-16)20(24)27-13-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3.
What are the key properties of benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 9063855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).