N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

C15H14F2N4O — CID 56781262

IUPACN-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESFc1ccc(-c2nc(CNCCn3cccn3)co2)cc1F
InChIInChI=1S/C15H14F2N4O/c16-13-3-2-11(8-14(13)17)15-20-12(10-22-15)9-18-5-7-21-6-1-4-19-21/h1-4,6,8,10,18H,5,7,9H2
InChIKeyJSDVECSQBUGRSO-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.61
Rot. Bonds6

About N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine (PubChem CID 56781262) has the molecular formula C15H14F2N4O and a molecular weight of 304.30 g/mol. Its IUPAC name is N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
PubChem CID56781262
Molecular FormulaC15H14F2N4O
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC NameN-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESFc1ccc(-c2nc(CNCCn3cccn3)co2)cc1F
InChIInChI=1S/C15H14F2N4O/c16-13-3-2-11(8-14(13)17)15-20-12(10-22-15)9-18-5-7-21-6-1-4-19-21/h1-4,6,8,10,18H,5,7,9H2
InChIKeyJSDVECSQBUGRSO-UHFFFAOYSA-N
XLogP2.61
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine (CID 56781262) is N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine is Fc1ccc(-c2nc(CNCCn3cccn3)co2)cc1F.
What is the InChIKey of N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is JSDVECSQBUGRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O/c16-13-3-2-11(8-14(13)17)15-20-12(10-22-15)9-18-5-7-21-6-1-4-19-21/h1-4,6,8,10,18H,5,7,9H2.
What are the key properties of N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 304.30 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 56781262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).