methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate

C16H20N2O4 — CID 4238850

IUPACmethyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C(=O)OC)C1
InChIInChI=1S/C16H20N2O4/c1-4-11(2)13-10-16(21,15(20)22-3)18(17-13)14(19)12-8-6-5-7-9-12/h5-9,11,21H,4,10H2,1-3H3
InChIKeyUBGPHXJAIPYFNH-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.80
Rot. Bonds4

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

methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 4238850) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID4238850
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C(=O)OC)C1
InChIInChI=1S/C16H20N2O4/c1-4-11(2)13-10-16(21,15(20)22-3)18(17-13)14(19)12-8-6-5-7-9-12/h5-9,11,21H,4,10H2,1-3H3
InChIKeyUBGPHXJAIPYFNH-UHFFFAOYSA-N
XLogP1.80
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate (CID 4238850) is methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate is CCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C(=O)OC)C1.
What is the InChIKey of methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is UBGPHXJAIPYFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-11(2)13-10-16(21,15(20)22-3)18(17-13)14(19)12-8-6-5-7-9-12/h5-9,11,21H,4,10H2,1-3H3.
What are the key properties of methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate?
methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-5-butan-2-yl-3-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 4238850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).