5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide

C12H15BrN4O3 — CID 109468124

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
SMILESCCN(CCO)C(=O)c1cc(Cn2cc(Br)cn2)on1
InChIInChI=1S/C12H15BrN4O3/c1-2-16(3-4-18)12(19)11-5-10(20-15-11)8-17-7-9(13)6-14-17/h5-7,18H,2-4,8H2,1H3
InChIKeyYOQOCAJJAXWITD-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.14
Rot. Bonds6

About 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide

5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide (PubChem CID 109468124) has the molecular formula C12H15BrN4O3 and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
PubChem CID109468124
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
SMILESCCN(CCO)C(=O)c1cc(Cn2cc(Br)cn2)on1
InChIInChI=1S/C12H15BrN4O3/c1-2-16(3-4-18)12(19)11-5-10(20-15-11)8-17-7-9(13)6-14-17/h5-7,18H,2-4,8H2,1H3
InChIKeyYOQOCAJJAXWITD-UHFFFAOYSA-N
XLogP1.14
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide (CID 109468124) is 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide is CCN(CCO)C(=O)c1cc(Cn2cc(Br)cn2)on1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is YOQOCAJJAXWITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3/c1-2-16(3-4-18)12(19)11-5-10(20-15-11)8-17-7-9(13)6-14-17/h5-7,18H,2-4,8H2,1H3.
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide?
5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 343.18 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 109468124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).