2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

C13H9Cl2F3N4O3 — CID 1101537

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H9Cl2F3N4O3/c1-6-11(15)12(22(24)25)20-21(6)5-10(23)19-9-4-7(13(16,17)18)2-3-8(9)14/h2-4H,5H2,1H3,(H,19,23)
InChIKeyOFRCZUMJLGVFRS-UHFFFAOYSA-N
MW397.14 g/mol
LogP4.06
Rot. Bonds4

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 1101537) has the molecular formula C13H9Cl2F3N4O3 and a molecular weight of 397.14 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID1101537
Molecular FormulaC13H9Cl2F3N4O3
Molecular Weight397.14 g/mol
Exact Mass396.00
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H9Cl2F3N4O3/c1-6-11(15)12(22(24)25)20-21(6)5-10(23)19-9-4-7(13(16,17)18)2-3-8(9)14/h2-4H,5H2,1H3,(H,19,23)
InChIKeyOFRCZUMJLGVFRS-UHFFFAOYSA-N
XLogP4.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.14
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 1101537) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OFRCZUMJLGVFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N4O3/c1-6-11(15)12(22(24)25)20-21(6)5-10(23)19-9-4-7(13(16,17)18)2-3-8(9)14/h2-4H,5H2,1H3,(H,19,23).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 397.14 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1101537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).