2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide

C13H11ClF3N3O — CID 29211208

IUPAC2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NCCc1cn[nH]c1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H11ClF3N3O/c14-11-2-1-9(13(15,16)17)5-10(11)12(21)18-4-3-8-6-19-20-7-8/h1-2,5-7H,3-4H2,(H,18,21)(H,19,20)
InChIKeyUNESOTWWGVTDEU-UHFFFAOYSA-N
MW317.70 g/mol
LogP3.05
Rot. Bonds4

About 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 29211208) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID29211208
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Name2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NCCc1cn[nH]c1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H11ClF3N3O/c14-11-2-1-9(13(15,16)17)5-10(11)12(21)18-4-3-8-6-19-20-7-8/h1-2,5-7H,3-4H2,(H,18,21)(H,19,20)
InChIKeyUNESOTWWGVTDEU-UHFFFAOYSA-N
XLogP3.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 29211208) is 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide is O=C(NCCc1cn[nH]c1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is UNESOTWWGVTDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c14-11-2-1-9(13(15,16)17)5-10(11)12(21)18-4-3-8-6-19-20-7-8/h1-2,5-7H,3-4H2,(H,18,21)(H,19,20).
What are the key properties of 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 317.70 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 29211208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).