methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate

C16H20N2O4 — CID 2865076

IUPACmethyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1(O)CC(CC(C)C)=NN1C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-11(2)9-13-10-16(21,15(20)22-3)18(17-13)14(19)12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3
InChIKeyYYYIYIREDMCDOU-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate

methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate (PubChem CID 2865076) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate
PubChem CID2865076
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1(O)CC(CC(C)C)=NN1C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-11(2)9-13-10-16(21,15(20)22-3)18(17-13)14(19)12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3
InChIKeyYYYIYIREDMCDOU-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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Related Compounds

methyl 1-benzoyl-5-hydroxy-3-isopropyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 2858947
ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 3127009
methyl 1-(4-chlorobenzoyl)-5-hydroxy-3-isopropyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 3886109
ethyl 1-(3-chlorobenzoyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 4029686
methyl 1-benzoyl-5-hydroxy-3-propyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 3110644
Methyl 5-hydroxy-3-(methylpropyl)-1-(phenylcarbonyl)-2-pyrazoline-5-carboxylat e
CID 4238850
Gsuutkdlfxykoh-uhfffaoysa-
CID 4890860
Methyl 1-benzoyl-3-ethyl-5-hydroxy-4,5-dihydro-1 h-pyrazole-5-carboxylate
CID 21233972
Ethyl 1-benzoyl-5-hydroxy-5-(1-methylpropyl)-4,5-dihydro-1 h-pyrazole-3-carboxylate
CID 129873432
Methyl 1-benzoyl-5-hydroxy-3-methyl-4,5-dihydro-1 h-pyrazole-5-carboxylate
CID 129873529
Ethyl 1-benzoyl-5-hydroxy-5-(1-methylethyl)-4,5-dihydro-1 h-pyrazole-3-carboxylate
CID 129873623
methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
CID 3114077

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate (CID 2865076) is methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate is COC(=O)C1(O)CC(CC(C)C)=NN1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate?
The InChIKey is YYYIYIREDMCDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11(2)9-13-10-16(21,15(20)22-3)18(17-13)14(19)12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3.
What are the key properties of methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate?
methyl 2-benzoyl-3-hydroxy-5-(2-methylpropyl)-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-3-hydroxy-5-(2-methylpropyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2865076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).