methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate

C14H16N2O3 — CID 90824928

IUPACmethyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-n2[nH]c(C(C)C)cc2=O)c1
InChIInChI=1S/C14H16N2O3/c1-9(2)12-8-13(17)16(15-12)11-6-4-5-10(7-11)14(18)19-3/h4-9,15H,1-3H3
InChIKeyUEBLKSOOIZWPRY-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.08
Rot. Bonds3

About methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate

methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate (PubChem CID 90824928) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate
PubChem CID90824928
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-n2[nH]c(C(C)C)cc2=O)c1
InChIInChI=1S/C14H16N2O3/c1-9(2)12-8-13(17)16(15-12)11-6-4-5-10(7-11)14(18)19-3/h4-9,15H,1-3H3
InChIKeyUEBLKSOOIZWPRY-UHFFFAOYSA-N
XLogP2.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate?
The IUPAC name of methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate (CID 90824928) is methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate?
The canonical SMILES for methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate is COC(=O)c1cccc(-n2[nH]c(C(C)C)cc2=O)c1.
What is the InChIKey of methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate?
The InChIKey is UEBLKSOOIZWPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(2)12-8-13(17)16(15-12)11-6-4-5-10(7-11)14(18)19-3/h4-9,15H,1-3H3.
What are the key properties of methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate?
methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate is sourced from PubChem (CID 90824928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).