2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide

C14H15N5O5 — CID 3104809

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCc1ccccc1
InChIInChI=1S/C14H15N5O5/c1-10-13(18(21)22)14(19(23)24)16-17(10)9-12(20)15-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,20)
InChIKeySNJVUCGDUCHHFW-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.37
Rot. Bonds7

About 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide

2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide (PubChem CID 3104809) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide
PubChem CID3104809
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCc1ccccc1
InChIInChI=1S/C14H15N5O5/c1-10-13(18(21)22)14(19(23)24)16-17(10)9-12(20)15-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,20)
InChIKeySNJVUCGDUCHHFW-UHFFFAOYSA-N
XLogP1.37
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-phenylethyl)acetamide?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide (CID 3104809) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCc1ccccc1.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is SNJVUCGDUCHHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5/c1-10-13(18(21)22)14(19(23)24)16-17(10)9-12(20)15-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,20).
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 333.30 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3104809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).