3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H17FN4O2 — CID 19493513

IUPAC3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCn1cccn1)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C16H17FN4O2/c17-13-5-3-12(4-6-13)14-11-15(23-20-14)16(22)18-7-1-9-21-10-2-8-19-21/h2-6,8,10,15H,1,7,9,11H2,(H,18,22)
InChIKeyXUTCBSCGUSWOLE-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.72
Rot. Bonds6

About 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493513) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493513
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCn1cccn1)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C16H17FN4O2/c17-13-5-3-12(4-6-13)14-11-15(23-20-14)16(22)18-7-1-9-21-10-2-8-19-21/h2-6,8,10,15H,1,7,9,11H2,(H,18,22)
InChIKeyXUTCBSCGUSWOLE-UHFFFAOYSA-N
XLogP1.72
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.72
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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Related Compounds

(5R)-N-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503762
(5S)-3-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 28855236
(5S)-3-(4-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7462862
5-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)furan-2-carboxamide
CID 37393794
1-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxamide
CID 37392369
(5R)-N-tert-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503766
3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3244224
(5R)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 92666636
5-oxo-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 71896956
N-butyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095813
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
CID 119051656
3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46138196

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493513) is 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCCn1cccn1)C1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is XUTCBSCGUSWOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-13-5-3-12(4-6-13)14-11-15(23-20-14)16(22)18-7-1-9-21-10-2-8-19-21/h2-6,8,10,15H,1,7,9,11H2,(H,18,22).
What are the key properties of 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 316.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).