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

C18H15N5O6 — CID 19521592

IUPACN-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1cccc(Oc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H15N5O6/c1-12-3-2-4-15(7-12)29-16-9-13(8-14(10-16)22(25)26)19-18(24)11-21-6-5-17(20-21)23(27)28/h2-10H,11H2,1H3,(H,19,24)
InChIKeyHWTNETCVTRBHBZ-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.44
Rot. Bonds7

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

N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521592) has the molecular formula C18H15N5O6 and a molecular weight of 397.35 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521592
Molecular FormulaC18H15N5O6
Molecular Weight397.35 g/mol
Exact Mass397.10
IUPAC NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1cccc(Oc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H15N5O6/c1-12-3-2-4-15(7-12)29-16-9-13(8-14(10-16)22(25)26)19-18(24)11-21-6-5-17(20-21)23(27)28/h2-10H,11H2,1H3,(H,19,24)
InChIKeyHWTNETCVTRBHBZ-UHFFFAOYSA-N
XLogP3.44
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.44
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-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 19521592) is N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide is Cc1cccc(Oc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is HWTNETCVTRBHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O6/c1-12-3-2-4-15(7-12)29-16-9-13(8-14(10-16)22(25)26)19-18(24)11-21-6-5-17(20-21)23(27)28/h2-10H,11H2,1H3,(H,19,24).
What are the key properties of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 397.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).