3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid

C17H18N4O3 — CID 162671900

IUPAC3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C17H18N4O3/c1-17(2,3)13-9-12(16(22)23)21(20-13)10-14-18-19-15(24-14)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyGAOAADSQIWGCCP-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.98
Rot. Bonds4

About 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid

3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid (PubChem CID 162671900) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid
PubChem CID162671900
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C17H18N4O3/c1-17(2,3)13-9-12(16(22)23)21(20-13)10-14-18-19-15(24-14)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyGAOAADSQIWGCCP-UHFFFAOYSA-N
XLogP2.98
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid (CID 162671900) is 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid is CC(C)(C)c1cc(C(=O)O)n(Cc2nnc(-c3ccccc3)o2)n1.
What is the InChIKey of 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is GAOAADSQIWGCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-17(2,3)13-9-12(16(22)23)21(20-13)10-14-18-19-15(24-14)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,22,23).
What are the key properties of 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid?
3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 162671900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).