4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide

C14H17N3O2 — CID 118888598

IUPAC4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide
SMILESCC(C)(C)C1=NN(c2ccc(C(N)=O)cc2)C(=O)C1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)11-8-12(18)17(16-11)10-6-4-9(5-7-10)13(15)19/h4-7H,8H2,1-3H3,(H2,15,19)
InChIKeyTUKDZWBLTMXLCE-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.92
Rot. Bonds2

About 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide

4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide (PubChem CID 118888598) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide.

Molecular Properties

Compound Name4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide
PubChem CID118888598
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide
SMILESCC(C)(C)C1=NN(c2ccc(C(N)=O)cc2)C(=O)C1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)11-8-12(18)17(16-11)10-6-4-9(5-7-10)13(15)19/h4-7H,8H2,1-3H3,(H2,15,19)
InChIKeyTUKDZWBLTMXLCE-UHFFFAOYSA-N
XLogP1.92
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate
CID 90135448
2-(3-aminophenyl)-5-tert-butyl-4H-pyrazol-3-one
CID 54923368
5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43114660
5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one
CID 43531795
1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxamide
CID 71396342
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
CID 10776232
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
CID 15834353
5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one
CID 43121518
5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one
CID 43381500
5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one
CID 79822644
1-(4-carboxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 25219455
5-amino-2-(4-propan-2-ylphenyl)-4H-pyrazol-3-one
CID 82471847

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide?
The IUPAC name of 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide (CID 118888598) is 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide.
What is the SMILES notation for 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide?
The canonical SMILES for 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide is CC(C)(C)C1=NN(c2ccc(C(N)=O)cc2)C(=O)C1.
What is the InChIKey of 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide?
The InChIKey is TUKDZWBLTMXLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)11-8-12(18)17(16-11)10-6-4-9(5-7-10)13(15)19/h4-7H,8H2,1-3H3,(H2,15,19).
What are the key properties of 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide?
4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide has a molecular weight of 259.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide is sourced from PubChem (CID 118888598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).