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

C21H19BrN4O2 — CID 19495725

IUPACN-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)nn1Cc1ccccc1
InChIInChI=1S/C21H19BrN4O2/c1-14-10-20(24-26(14)13-15-6-3-2-4-7-15)23-21(27)19-12-18(25-28-19)16-8-5-9-17(22)11-16/h2-11,19H,12-13H2,1H3,(H,23,24,27)
InChIKeyZOULMUWDCLRRNX-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.13
Rot. Bonds5

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

N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495725) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495725
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC NameN-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)nn1Cc1ccccc1
InChIInChI=1S/C21H19BrN4O2/c1-14-10-20(24-26(14)13-15-6-3-2-4-7-15)23-21(27)19-12-18(25-28-19)16-8-5-9-17(22)11-16/h2-11,19H,12-13H2,1H3,(H,23,24,27)
InChIKeyZOULMUWDCLRRNX-UHFFFAOYSA-N
XLogP4.13
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495725) is N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)nn1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ZOULMUWDCLRRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-14-10-20(24-26(14)13-15-6-3-2-4-7-15)23-21(27)19-12-18(25-28-19)16-8-5-9-17(22)11-16/h2-11,19H,12-13H2,1H3,(H,23,24,27).
What are the key properties of N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).