tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C14H16N2O3 — CID 18922586

IUPACtert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)11-9-12(17)16(15-11)10-7-5-4-6-8-10/h4-9,15H,1-3H3
InChIKeyJMQQMYKBXDLCBX-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 18922586) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID18922586
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nametert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)11-9-12(17)16(15-11)10-7-5-4-6-8-10/h4-9,15H,1-3H3
InChIKeyJMQQMYKBXDLCBX-UHFFFAOYSA-N
XLogP2.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 18922586) is tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is JMQQMYKBXDLCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)11-9-12(17)16(15-11)10-7-5-4-6-8-10/h4-9,15H,1-3H3.
What are the key properties of tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 18922586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).