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

C14H13ClF3N3O — CID 779336

IUPACN-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccccc1
InChIInChI=1S/C14H13ClF3N3O/c1-9-12(15)13(14(16,17)18)20-21(9)8-11(22)19-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,19,22)
InChIKeyCITFOHYYDLJCFX-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.18
Rot. Bonds4

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

N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 779336) has the molecular formula C14H13ClF3N3O and a molecular weight of 331.73 g/mol. Its IUPAC name is N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID779336
Molecular FormulaC14H13ClF3N3O
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC NameN-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccccc1
InChIInChI=1S/C14H13ClF3N3O/c1-9-12(15)13(14(16,17)18)20-21(9)8-11(22)19-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,19,22)
InChIKeyCITFOHYYDLJCFX-UHFFFAOYSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 779336) is N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is CITFOHYYDLJCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O/c1-9-12(15)13(14(16,17)18)20-21(9)8-11(22)19-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,19,22).
What are the key properties of N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 331.73 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 779336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).