N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide

C9H11ClF3N3O — CID 19325790

IUPACN-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESCc1nn(CCCNC(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H11ClF3N3O/c1-6-7(10)5-16(15-6)4-2-3-14-8(17)9(11,12)13/h5H,2-4H2,1H3,(H,14,17)
InChIKeyJDEVTJRECNJSSG-UHFFFAOYSA-N
MW269.65 g/mol
LogP1.91
Rot. Bonds4

About N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide

N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 19325790) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
PubChem CID19325790
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC NameN-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESCc1nn(CCCNC(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H11ClF3N3O/c1-6-7(10)5-16(15-6)4-2-3-14-8(17)9(11,12)13/h5H,2-4H2,1H3,(H,14,17)
InChIKeyJDEVTJRECNJSSG-UHFFFAOYSA-N
XLogP1.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (CID 19325790) is N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is Cc1nn(CCCNC(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is JDEVTJRECNJSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c1-6-7(10)5-16(15-6)4-2-3-14-8(17)9(11,12)13/h5H,2-4H2,1H3,(H,14,17).
What are the key properties of N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 269.65 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19325790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).