2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide

C9H12F3N3O — CID 62039882

IUPAC2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
SMILESCc1[nH]ncc1CCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-6-7(5-14-15-6)3-2-4-13-8(16)9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,15)
InChIKeyKCGQHWCINNEUSC-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.33
Rot. Bonds4

About 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide

2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide (PubChem CID 62039882) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
PubChem CID62039882
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
SMILESCc1[nH]ncc1CCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-6-7(5-14-15-6)3-2-4-13-8(16)9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,15)
InChIKeyKCGQHWCINNEUSC-UHFFFAOYSA-N
XLogP1.33
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide (CID 62039882) is 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide is Cc1[nH]ncc1CCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide?
The InChIKey is KCGQHWCINNEUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6-7(5-14-15-6)3-2-4-13-8(16)9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide?
2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide has a molecular weight of 235.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide is sourced from PubChem (CID 62039882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).