N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide

C9H12F3N3O2 — CID 61217829

IUPACN-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCc1ccn[nH]1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)6-17-4-2-8(16)13-5-7-1-3-14-15-7/h1,3H,2,4-6H2,(H,13,16)(H,14,15)
InChIKeyKOXWIJRBKAWMAL-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.99
Rot. Bonds6

About N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 61217829) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID61217829
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC NameN-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCc1ccn[nH]1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)6-17-4-2-8(16)13-5-7-1-3-14-15-7/h1,3H,2,4-6H2,(H,13,16)(H,14,15)
InChIKeyKOXWIJRBKAWMAL-UHFFFAOYSA-N
XLogP0.99
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
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-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 61217829) is N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)NCc1ccn[nH]1.
What is the InChIKey of N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is KOXWIJRBKAWMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c10-9(11,12)6-17-4-2-8(16)13-5-7-1-3-14-15-7/h1,3H,2,4-6H2,(H,13,16)(H,14,15).
What are the key properties of N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 251.21 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 61217829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).