2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide

C20H19N5O6 — CID 19521591

IUPAC2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H19N5O6/c1-12-6-13(2)14(3)18(7-12)31-17-9-15(8-16(10-17)24(27)28)21-20(26)11-23-5-4-19(22-23)25(29)30/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyJCZVNCCFMJKAFM-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.06
Rot. Bonds7

About 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide

2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide (PubChem CID 19521591) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
PubChem CID19521591
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H19N5O6/c1-12-6-13(2)14(3)18(7-12)31-17-9-15(8-16(10-17)24(27)28)21-20(26)11-23-5-4-19(22-23)25(29)30/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyJCZVNCCFMJKAFM-UHFFFAOYSA-N
XLogP4.06
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?
The IUPAC name of 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide (CID 19521591) is 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?
The InChIKey is JCZVNCCFMJKAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-12-6-13(2)14(3)18(7-12)31-17-9-15(8-16(10-17)24(27)28)21-20(26)11-23-5-4-19(22-23)25(29)30/h4-10H,11H2,1-3H3,(H,21,26).
What are the key properties of 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?
2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide has a molecular weight of 425.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide is sourced from PubChem (CID 19521591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).