tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate

C14H16N2O3 — CID 70080135

IUPACtert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH][nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)11-10(12(17)16-15-11)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,15,16,17)
InChIKeyNOYSTLPIEFCYFY-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate

tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate (PubChem CID 70080135) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate
PubChem CID70080135
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nametert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH][nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)11-10(12(17)16-15-11)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,15,16,17)
InChIKeyNOYSTLPIEFCYFY-UHFFFAOYSA-N
XLogP2.33
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673
5-hydroxy-4-phenyl-1,2-dihydropyrazol-3-one
CID 15618616
CID 162139404
CID 162139404
tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 15073223
tert-butyl 5-chloro-2-oxo-4-phenyl-1H-1,8-naphthyridine-3-carboxylate
CID 44602825
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
hydrazine;5-hydroxy-4-phenyl-1,2-dihydropyrazol-3-one
CID 134891555
tert-butyl 3-oxoindene-1-carboxylate
CID 175075744
ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate
CID 122604116
tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 46769597
tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate
CID 132529192
1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
CID 135007945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate?
The IUPAC name of tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate (CID 70080135) is tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate is CC(C)(C)OC(=O)c1[nH][nH]c(=O)c1-c1ccccc1.
What is the InChIKey of tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate?
The InChIKey is NOYSTLPIEFCYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)11-10(12(17)16-15-11)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,15,16,17).
What are the key properties of tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate?
tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 70080135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).