N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

C9H13F3N4O2 — CID 103209621

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNc1[nH]ncc1CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)5-18-2-1-7(17)14-3-6-4-15-16-8(6)13/h4H,1-3,5H2,(H,14,17)(H3,13,15,16)
InChIKeyKOFMXGPQHYNBOU-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.58
Rot. Bonds6

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103209621) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103209621
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNc1[nH]ncc1CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)5-18-2-1-7(17)14-3-6-4-15-16-8(6)13/h4H,1-3,5H2,(H,14,17)(H3,13,15,16)
InChIKeyKOFMXGPQHYNBOU-UHFFFAOYSA-N
XLogP0.58
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 103209621) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is Nc1[nH]ncc1CNC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is KOFMXGPQHYNBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c10-9(11,12)5-18-2-1-7(17)14-3-6-4-15-16-8(6)13/h4H,1-3,5H2,(H,14,17)(H3,13,15,16).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 266.22 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103209621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).