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

C8H9ClF3N3O — CID 19330317

IUPACN-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCn1cc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C8H9ClF3N3O/c9-6-4-14-15(5-6)3-1-2-13-7(16)8(10,11)12/h4-5H,1-3H2,(H,13,16)
InChIKeyPLFHSFHMRPARGR-UHFFFAOYSA-N
MW255.63 g/mol
LogP1.61
Rot. Bonds4

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

N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 19330317) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
PubChem CID19330317
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC NameN-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCn1cc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C8H9ClF3N3O/c9-6-4-14-15(5-6)3-1-2-13-7(16)8(10,11)12/h4-5H,1-3H2,(H,13,16)
InChIKeyPLFHSFHMRPARGR-UHFFFAOYSA-N
XLogP1.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 51.61
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-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (CID 19330317) is N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is O=C(NCCCn1cc(Cl)cn1)C(F)(F)F.
What is the InChIKey of N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is PLFHSFHMRPARGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c9-6-4-14-15(5-6)3-1-2-13-7(16)8(10,11)12/h4-5H,1-3H2,(H,13,16).
What are the key properties of N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 255.63 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19330317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).