2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide

C15H15ClF3N3O — CID 67902749

IUPAC2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide
SMILESCCc1cccc(C(F)(F)F)c1N(Cc1ccn[nH]1)C(=O)CCl
InChIInChI=1S/C15H15ClF3N3O/c1-2-10-4-3-5-12(15(17,18)19)14(10)22(13(23)8-16)9-11-6-7-20-21-11/h3-7H,2,8-9H2,1H3,(H,20,21)
InChIKeyPVXIJADBHLUSOQ-UHFFFAOYSA-N
MW345.75 g/mol
LogP3.76
Rot. Bonds5

About 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide

2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide (PubChem CID 67902749) has the molecular formula C15H15ClF3N3O and a molecular weight of 345.75 g/mol. Its IUPAC name is 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide
PubChem CID67902749
Molecular FormulaC15H15ClF3N3O
Molecular Weight345.75 g/mol
Exact Mass345.09
IUPAC Name2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide
SMILESCCc1cccc(C(F)(F)F)c1N(Cc1ccn[nH]1)C(=O)CCl
InChIInChI=1S/C15H15ClF3N3O/c1-2-10-4-3-5-12(15(17,18)19)14(10)22(13(23)8-16)9-11-6-7-20-21-11/h3-7H,2,8-9H2,1H3,(H,20,21)
InChIKeyPVXIJADBHLUSOQ-UHFFFAOYSA-N
XLogP3.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide?
The IUPAC name of 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide (CID 67902749) is 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide is CCc1cccc(C(F)(F)F)c1N(Cc1ccn[nH]1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide?
The InChIKey is PVXIJADBHLUSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O/c1-2-10-4-3-5-12(15(17,18)19)14(10)22(13(23)8-16)9-11-6-7-20-21-11/h3-7H,2,8-9H2,1H3,(H,20,21).
What are the key properties of 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide?
2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide has a molecular weight of 345.75 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-ethyl-6-(trifluoromethyl)phenyl]-N-(1H-pyrazol-5-ylmethyl)acetamide is sourced from PubChem (CID 67902749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).