methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate

C14H15N3O6 — CID 167774102

IUPACmethyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate
SMILESCOC(=O)c1ccc(Oc2c([N+](=O)[O-])c(C)nn2C)cc1OC
InChIInChI=1S/C14H15N3O6/c1-8-12(17(19)20)13(16(2)15-8)23-9-5-6-10(14(18)22-4)11(7-9)21-3/h5-7H,1-4H3
InChIKeyTWSGXUJPOJMVCJ-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.22
Rot. Bonds5

About methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate

methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate (PubChem CID 167774102) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate
PubChem CID167774102
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Namemethyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate
SMILESCOC(=O)c1ccc(Oc2c([N+](=O)[O-])c(C)nn2C)cc1OC
InChIInChI=1S/C14H15N3O6/c1-8-12(17(19)20)13(16(2)15-8)23-9-5-6-10(14(18)22-4)11(7-9)21-3/h5-7H,1-4H3
InChIKeyTWSGXUJPOJMVCJ-UHFFFAOYSA-N
XLogP2.22
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
CID 54908951
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyphenol
CID 60869145
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid
CID 81302139
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
CID 70473634
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 4-[(3-cyano-2-pyridinyl)oxy]-2-methoxybenzoate
CID 122145206
4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028601
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate?
The IUPAC name of methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate (CID 167774102) is methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate?
The canonical SMILES for methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate is COC(=O)c1ccc(Oc2c([N+](=O)[O-])c(C)nn2C)cc1OC.
What is the InChIKey of methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate?
The InChIKey is TWSGXUJPOJMVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-8-12(17(19)20)13(16(2)15-8)23-9-5-6-10(14(18)22-4)11(7-9)21-3/h5-7H,1-4H3.
What are the key properties of methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate?
methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate has a molecular weight of 321.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate is sourced from PubChem (CID 167774102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).