N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H17BrN4O2 — CID 19495547

IUPACN-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C20H17BrN4O2/c21-16-8-4-7-15(9-16)18-10-19(27-24-18)20(26)23-17-11-22-25(13-17)12-14-5-2-1-3-6-14/h1-9,11,13,19H,10,12H2,(H,23,26)
InChIKeyMCZWDYZBGKHZIH-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.83
Rot. Bonds5

About N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495547) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495547
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC NameN-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C20H17BrN4O2/c21-16-8-4-7-15(9-16)18-10-19(27-24-18)20(26)23-17-11-22-25(13-17)12-14-5-2-1-3-6-14/h1-9,11,13,19H,10,12H2,(H,23,26)
InChIKeyMCZWDYZBGKHZIH-UHFFFAOYSA-N
XLogP3.83
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495547) is N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1cnn(Cc2ccccc2)c1)C1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is MCZWDYZBGKHZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c21-16-8-4-7-15(9-16)18-10-19(27-24-18)20(26)23-17-11-22-25(13-17)12-14-5-2-1-3-6-14/h1-9,11,13,19H,10,12H2,(H,23,26).
What are the key properties of N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 425.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).