N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide

C19H17N5O6 — CID 19521588

IUPACN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H17N5O6/c1-12-5-13(2)7-16(6-12)30-17-9-14(8-15(10-17)23(26)27)20-19(25)11-22-4-3-18(21-22)24(28)29/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyMXNWQKNNEZLMLU-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.75
Rot. Bonds7

About N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521588) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521588
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC NameN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H17N5O6/c1-12-5-13(2)7-16(6-12)30-17-9-14(8-15(10-17)23(26)27)20-19(25)11-22-4-3-18(21-22)24(28)29/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyMXNWQKNNEZLMLU-UHFFFAOYSA-N
XLogP3.75
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.75
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 N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 19521588) is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide is Cc1cc(C)cc(Oc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is MXNWQKNNEZLMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6/c1-12-5-13(2)7-16(6-12)30-17-9-14(8-15(10-17)23(26)27)20-19(25)11-22-4-3-18(21-22)24(28)29/h3-10H,11H2,1-2H3,(H,20,25).
What are the key properties of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 411.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).