3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H19FN4O2 — CID 45171796

IUPAC3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cn[nH]c1-c1ccccc1)C1CC(Cc2cccc(F)c2)=NO1
InChIInChI=1S/C21H19FN4O2/c22-17-8-4-5-14(9-17)10-18-11-19(28-26-18)21(27)23-12-16-13-24-25-20(16)15-6-2-1-3-7-15/h1-9,13,19H,10-12H2,(H,23,27)(H,24,25)
InChIKeyNQNRQYHRMBVVAC-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.22
Rot. Bonds6

About 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45171796) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45171796
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cn[nH]c1-c1ccccc1)C1CC(Cc2cccc(F)c2)=NO1
InChIInChI=1S/C21H19FN4O2/c22-17-8-4-5-14(9-17)10-18-11-19(28-26-18)21(27)23-12-16-13-24-25-20(16)15-6-2-1-3-7-15/h1-9,13,19H,10-12H2,(H,23,27)(H,24,25)
InChIKeyNQNRQYHRMBVVAC-UHFFFAOYSA-N
XLogP3.22
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45171796) is 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cn[nH]c1-c1ccccc1)C1CC(Cc2cccc(F)c2)=NO1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is NQNRQYHRMBVVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-17-8-4-5-14(9-17)10-18-11-19(28-26-18)21(27)23-12-16-13-24-25-20(16)15-6-2-1-3-7-15/h1-9,13,19H,10-12H2,(H,23,27)(H,24,25).
What are the key properties of 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45171796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).