2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C17H13N7O8 — CID 3104815

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N7O8/c1-10-16(23(28)29)17(24(30)31)20-21(10)9-15(25)19-11-5-12(22(26)27)7-14(6-11)32-13-3-2-4-18-8-13/h2-8H,9H2,1H3,(H,19,25)
InChIKeyOXNAJSXLASVVEL-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.74
Rot. Bonds8

About 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 3104815) has the molecular formula C17H13N7O8 and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID3104815
Molecular FormulaC17H13N7O8
Molecular Weight443.33 g/mol
Exact Mass443.08
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N7O8/c1-10-16(23(28)29)17(24(30)31)20-21(10)9-15(25)19-11-5-12(22(26)27)7-14(6-11)32-13-3-2-4-18-8-13/h2-8H,9H2,1H3,(H,19,25)
InChIKeyOXNAJSXLASVVEL-UHFFFAOYSA-N
XLogP2.74
TPSA198.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 3104815) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is OXNAJSXLASVVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O8/c1-10-16(23(28)29)17(24(30)31)20-21(10)9-15(25)19-11-5-12(22(26)27)7-14(6-11)32-13-3-2-4-18-8-13/h2-8H,9H2,1H3,(H,19,25).
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 443.33 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 3104815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).