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

C12H11N5O6 — CID 2861608

IUPACN-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cccc(O)c1
InChIInChI=1S/C12H11N5O6/c1-7-11(16(20)21)12(17(22)23)14-15(7)6-10(19)13-8-3-2-4-9(18)5-8/h2-5,18H,6H2,1H3,(H,13,19)
InChIKeyLPYCFGPWDNUNJK-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.35
Rot. Bonds5

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

N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 2861608) has the molecular formula C12H11N5O6 and a molecular weight of 321.25 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID2861608
Molecular FormulaC12H11N5O6
Molecular Weight321.25 g/mol
Exact Mass321.07
IUPAC NameN-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cccc(O)c1
InChIInChI=1S/C12H11N5O6/c1-7-11(16(20)21)12(17(22)23)14-15(7)6-10(19)13-8-3-2-4-9(18)5-8/h2-5,18H,6H2,1H3,(H,13,19)
InChIKeyLPYCFGPWDNUNJK-UHFFFAOYSA-N
XLogP1.35
TPSA153.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
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-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 2861608) is N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cccc(O)c1.
What is the InChIKey of N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is LPYCFGPWDNUNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O6/c1-7-11(16(20)21)12(17(22)23)14-15(7)6-10(19)13-8-3-2-4-9(18)5-8/h2-5,18H,6H2,1H3,(H,13,19).
What are the key properties of N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 321.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 2861608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).