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

C18H21N3O5 — CID 47589947

IUPAC(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCC3(C)COC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-12-16(21(23)24)13(2)20(19-12)8-14-4-6-15(7-5-14)17(22)26-11-18(3)9-25-10-18/h4-7H,8-11H2,1-3H3
InChIKeyWSOJVVSACNXJAM-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.65
Rot. Bonds6

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

(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 47589947) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID47589947
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCC3(C)COC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-12-16(21(23)24)13(2)20(19-12)8-14-4-6-15(7-5-14)17(22)26-11-18(3)9-25-10-18/h4-7H,8-11H2,1-3H3
InChIKeyWSOJVVSACNXJAM-UHFFFAOYSA-N
XLogP2.65
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.65
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-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063897
(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063962
(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]benzohydrazide
CID 844330
[(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
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
CID 78956587
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 47589947) is (3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2ccc(C(=O)OCC3(C)COC3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is WSOJVVSACNXJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-12-16(21(23)24)13(2)20(19-12)8-14-4-6-15(7-5-14)17(22)26-11-18(3)9-25-10-18/h4-7H,8-11H2,1-3H3.
What are the key properties of (3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 359.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 47589947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).