butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate

C16H28N2O3 — CID 83092247

IUPACbutyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
SMILESCCCCOC(=O)CCC(O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-6-7-10-21-14(20)9-8-13(19)12-11-18(5)17-15(12)16(2,3)4/h11,13,19H,6-10H2,1-5H3
InChIKeyLUWZXFLYCDIUKI-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.87
Rot. Bonds7

About butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate

butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate (PubChem CID 83092247) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate.

Molecular Properties

Compound Namebutyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
PubChem CID83092247
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Namebutyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
SMILESCCCCOC(=O)CCC(O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-6-7-10-21-14(20)9-8-13(19)12-11-18(5)17-15(12)16(2,3)4/h11,13,19H,6-10H2,1-5H3
InChIKeyLUWZXFLYCDIUKI-UHFFFAOYSA-N
XLogP2.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
CID 112670847
butyl 4-hydroxy-4-(1-propylpyrazol-4-yl)butanoate
CID 103572850
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 83091915
5-butoxy-2-hydroxy-5-oxopentanoic acid
CID 174935037
butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344
butyl 4,6-diaminohexanoate
CID 87271987
butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate
CID 62095628
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
dibutyl 2-propylpentanedioate
CID 175323703
(3-tert-butyl-1-methylpyrazol-4-yl)-(1-propylimidazol-2-yl)methanol
CID 83091359
dibutyl 2-ethylnonadecanedioate
CID 87116783

Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate?
The IUPAC name of butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate (CID 83092247) is butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate.
What is the SMILES notation for butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate?
The canonical SMILES for butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate is CCCCOC(=O)CCC(O)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate?
The InChIKey is LUWZXFLYCDIUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-7-10-21-14(20)9-8-13(19)12-11-18(5)17-15(12)16(2,3)4/h11,13,19H,6-10H2,1-5H3.
What are the key properties of butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate?
butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate has a molecular weight of 296.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate is sourced from PubChem (CID 83092247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).