(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

C20H19N3O6 — CID 40765016

IUPAC(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCc2ccc(-n3cccn3)cc2)cc1OC
InChIInChI=1S/C20H19N3O6/c1-3-28-19-12-17(23(25)26)16(11-18(19)27-2)20(24)29-13-14-5-7-15(8-6-14)22-10-4-9-21-22/h4-12H,3,13H2,1-2H3
InChIKeyHSZREZMJNCWZQB-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.54
Rot. Bonds8

About (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 40765016) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID40765016
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCc2ccc(-n3cccn3)cc2)cc1OC
InChIInChI=1S/C20H19N3O6/c1-3-28-19-12-17(23(25)26)16(11-18(19)27-2)20(24)29-13-14-5-7-15(8-6-14)22-10-4-9-21-22/h4-12H,3,13H2,1-2H3
InChIKeyHSZREZMJNCWZQB-UHFFFAOYSA-N
XLogP3.54
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.54
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

4-ethoxy-5-methoxy-2-nitro-N-(4-pyrazol-1-ylphenyl)benzamide
CID 31907819
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 40765016) is (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCc2ccc(-n3cccn3)cc2)cc1OC.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is HSZREZMJNCWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-3-28-19-12-17(23(25)26)16(11-18(19)27-2)20(24)29-13-14-5-7-15(8-6-14)22-10-4-9-21-22/h4-12H,3,13H2,1-2H3.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 397.39 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 40765016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).