4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid

C15H21N3O3 — CID 114373037

IUPAC4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid
SMILESCCc1cc(-c2nc(C(C)(C)C)c(C(=O)O)o2)n(CC)n1
InChIInChI=1S/C15H21N3O3/c1-6-9-8-10(18(7-2)17-9)13-16-12(15(3,4)5)11(21-13)14(19)20/h8H,6-7H2,1-5H3,(H,19,20)
InChIKeyNLDGQTSZAYUPAV-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.12
Rot. Bonds4

About 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid

4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373037) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373037
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid
SMILESCCc1cc(-c2nc(C(C)(C)C)c(C(=O)O)o2)n(CC)n1
InChIInChI=1S/C15H21N3O3/c1-6-9-8-10(18(7-2)17-9)13-16-12(15(3,4)5)11(21-13)14(19)20/h8H,6-7H2,1-5H3,(H,19,20)
InChIKeyNLDGQTSZAYUPAV-UHFFFAOYSA-N
XLogP3.12
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,3-diethylpyrazol-5-yl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371280
4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372944
4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372986
2-(3-ethyl-1-methylpyrazol-5-yl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 66121945
5-(1,3-diethylpyrazol-5-yl)-1,3,4-oxadiazol-2-amine
CID 66121190
4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid
CID 114372736
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid
CID 114373081
4-tert-butyl-2-(2,4-dimethyl-1,3-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372712
2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 107995240
4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
CID 114372893
4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid
CID 82407333
2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114372947

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid (CID 114373037) is 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid is CCc1cc(-c2nc(C(C)(C)C)c(C(=O)O)o2)n(CC)n1.
What is the InChIKey of 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is NLDGQTSZAYUPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-6-9-8-10(18(7-2)17-9)13-16-12(15(3,4)5)11(21-13)14(19)20/h8H,6-7H2,1-5H3,(H,19,20).
What are the key properties of 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1,3-diethylpyrazol-5-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).