3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H16ClFN4O2 — CID 19491309

IUPAC3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCn1cccn1)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C16H16ClFN4O2/c17-11-4-1-5-12(18)15(11)13-10-14(24-21-13)16(23)19-6-2-8-22-9-3-7-20-22/h1,3-5,7,9,14H,2,6,8,10H2,(H,19,23)
InChIKeyYPUHPKAYVCZCNM-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.38
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491309) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491309
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCn1cccn1)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C16H16ClFN4O2/c17-11-4-1-5-12(18)15(11)13-10-14(24-21-13)16(23)19-6-2-8-22-9-3-7-20-22/h1,3-5,7,9,14H,2,6,8,10H2,(H,19,23)
InChIKeyYPUHPKAYVCZCNM-UHFFFAOYSA-N
XLogP2.38
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.38
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 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491309) is 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCCn1cccn1)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YPUHPKAYVCZCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c17-11-4-1-5-12(18)15(11)13-10-14(24-21-13)16(23)19-6-2-8-22-9-3-7-20-22/h1,3-5,7,9,14H,2,6,8,10H2,(H,19,23).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 350.78 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).