methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate

C14H16N2O4 — CID 21233972

IUPACmethyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCC1=NN(C(=O)c2ccccc2)C(O)(C(=O)OC)C1
InChIInChI=1S/C14H16N2O4/c1-3-11-9-14(19,13(18)20-2)16(15-11)12(17)10-7-5-4-6-8-10/h4-8,19H,3,9H2,1-2H3
InChIKeyAEBMZCRKHMXZCZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.16
Rot. Bonds3

About methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate

methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 21233972) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID21233972
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCC1=NN(C(=O)c2ccccc2)C(O)(C(=O)OC)C1
InChIInChI=1S/C14H16N2O4/c1-3-11-9-14(19,13(18)20-2)16(15-11)12(17)10-7-5-4-6-8-10/h4-8,19H,3,9H2,1-2H3
InChIKeyAEBMZCRKHMXZCZ-UHFFFAOYSA-N
XLogP1.16
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate (CID 21233972) is methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate is CCC1=NN(C(=O)c2ccccc2)C(O)(C(=O)OC)C1.
What is the InChIKey of methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is AEBMZCRKHMXZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-11-9-14(19,13(18)20-2)16(15-11)12(17)10-7-5-4-6-8-10/h4-8,19H,3,9H2,1-2H3.
What are the key properties of methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate?
methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 21233972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).