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

C11H7ClF3N5O3 — CID 613943

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H7ClF3N5O3/c12-8-1-6(11(13,14)15)2-16-10(8)18-9(21)5-19-4-7(3-17-19)20(22)23/h1-4H,5H2,(H,16,18,21)
InChIKeyPDLQTKBDFFOZBU-UHFFFAOYSA-N
MW349.66 g/mol
LogP2.50
Rot. Bonds4

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

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 613943) has the molecular formula C11H7ClF3N5O3 and a molecular weight of 349.66 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID613943
Molecular FormulaC11H7ClF3N5O3
Molecular Weight349.66 g/mol
Exact Mass349.02
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H7ClF3N5O3/c12-8-1-6(11(13,14)15)2-16-10(8)18-9(21)5-19-4-7(3-17-19)20(22)23/h1-4H,5H2,(H,16,18,21)
InChIKeyPDLQTKBDFFOZBU-UHFFFAOYSA-N
XLogP2.50
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 613943) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is PDLQTKBDFFOZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N5O3/c12-8-1-6(11(13,14)15)2-16-10(8)18-9(21)5-19-4-7(3-17-19)20(22)23/h1-4H,5H2,(H,16,18,21).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 349.66 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 613943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).