N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide

C12H13BrN4O3 — CID 128528087

IUPACN-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1[nH]ncc1Br)c1coc(C2CCOCC2)n1
InChIInChI=1S/C12H13BrN4O3/c13-8-5-14-17-10(8)16-11(18)9-6-20-12(15-9)7-1-3-19-4-2-7/h5-7H,1-4H2,(H2,14,16,17,18)
InChIKeyBXODELGOZOYCKE-UHFFFAOYSA-N
MW341.17 g/mol
LogP2.31
Rot. Bonds3

About N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide

N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 128528087) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide
PubChem CID128528087
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC NameN-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1[nH]ncc1Br)c1coc(C2CCOCC2)n1
InChIInChI=1S/C12H13BrN4O3/c13-8-5-14-17-10(8)16-11(18)9-6-20-12(15-9)7-1-3-19-4-2-7/h5-7H,1-4H2,(H2,14,16,17,18)
InChIKeyBXODELGOZOYCKE-UHFFFAOYSA-N
XLogP2.31
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide (CID 128528087) is N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide is O=C(Nc1[nH]ncc1Br)c1coc(C2CCOCC2)n1.
What is the InChIKey of N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is BXODELGOZOYCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c13-8-5-14-17-10(8)16-11(18)9-6-20-12(15-9)7-1-3-19-4-2-7/h5-7H,1-4H2,(H2,14,16,17,18).
What are the key properties of N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide?
N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 341.17 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1H-pyrazol-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 128528087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).