methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate

C16H20N2O4 — CID 4890860

IUPACmethyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C16H20N2O4/c1-15(2,3)16(21)10-12(14(20)22-4)17-18(16)13(19)11-8-6-5-7-9-11/h5-9,21H,10H2,1-4H3
InChIKeyGSUUTKDLFXYKOH-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.80
Rot. Bonds2

About methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate

methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 4890860) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID4890860
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C16H20N2O4/c1-15(2,3)16(21)10-12(14(20)22-4)17-18(16)13(19)11-8-6-5-7-9-11/h5-9,21H,10H2,1-4H3
InChIKeyGSUUTKDLFXYKOH-UHFFFAOYSA-N
XLogP1.80
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate (CID 4890860) is methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is GSUUTKDLFXYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-15(2,3)16(21)10-12(14(20)22-4)17-18(16)13(19)11-8-6-5-7-9-11/h5-9,21H,10H2,1-4H3.
What are the key properties of methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 4890860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).