[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate

C24H28N2O2 — CID 3359862

IUPAC[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate
SMILESCCC(C(=O)Oc1cc(C(C)(C)C)nn1-c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C24H28N2O2/c1-6-20(18-12-8-7-9-13-18)23(27)28-22-16-21(24(3,4)5)25-26(22)19-14-10-11-17(2)15-19/h7-16,20H,6H2,1-5H3
InChIKeyOMZFTGPTXFMIHZ-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.58
Rot. Bonds5

About [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate

[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate (PubChem CID 3359862) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate.

Molecular Properties

Compound Name[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate
PubChem CID3359862
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate
SMILESCCC(C(=O)Oc1cc(C(C)(C)C)nn1-c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C24H28N2O2/c1-6-20(18-12-8-7-9-13-18)23(27)28-22-16-21(24(3,4)5)25-26(22)19-14-10-11-17(2)15-19/h7-16,20H,6H2,1-5H3
InChIKeyOMZFTGPTXFMIHZ-UHFFFAOYSA-N
XLogP5.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl) 2-phenylbutanoate
CID 91719286
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
CID 42726675
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
CID 90501787
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate
CID 42728168
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate
CID 42728117
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 7793614
[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
CID 5034269
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate
CID 162045551
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate?
The IUPAC name of [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate (CID 3359862) is [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate.
What is the SMILES notation for [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate?
The canonical SMILES for [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate is CCC(C(=O)Oc1cc(C(C)(C)C)nn1-c1cccc(C)c1)c1ccccc1.
What is the InChIKey of [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate?
The InChIKey is OMZFTGPTXFMIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-6-20(18-12-8-7-9-13-18)23(27)28-22-16-21(24(3,4)5)25-26(22)19-14-10-11-17(2)15-19/h7-16,20H,6H2,1-5H3.
What are the key properties of [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate?
[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate has a molecular weight of 376.50 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate is sourced from PubChem (CID 3359862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).