3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole

C17H24N2O — CID 58171700

IUPAC3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
SMILESCOc1ccccc1-n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C17H24N2O/c1-12(2)14-11-16(17(3,4)5)18-19(14)13-9-7-8-10-15(13)20-6/h7-12H,1-6H3
InChIKeyBAGSRFYNIITETJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.30
Rot. Bonds3

About 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole

3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole (PubChem CID 58171700) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
PubChem CID58171700
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
SMILESCOc1ccccc1-n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C17H24N2O/c1-12(2)14-11-16(17(3,4)5)18-19(14)13-9-7-8-10-15(13)20-6/h7-12H,1-6H3
InChIKeyBAGSRFYNIITETJ-UHFFFAOYSA-N
XLogP4.30
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole?
The IUPAC name of 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole (CID 58171700) is 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole.
What is the SMILES notation for 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole?
The canonical SMILES for 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole is COc1ccccc1-n1nc(C(C)(C)C)cc1C(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole?
The InChIKey is BAGSRFYNIITETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12(2)14-11-16(17(3,4)5)18-19(14)13-9-7-8-10-15(13)20-6/h7-12H,1-6H3.
What are the key properties of 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole?
3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole has a molecular weight of 272.39 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole is sourced from PubChem (CID 58171700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).