methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate

C14H16N2O4 — CID 6620639

IUPACmethyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCC1(O)CC(C(=O)OC)=NN1C(=O)c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-14(19)9-11(13(18)20-2)15-16(14)12(17)10-7-5-4-6-8-10/h4-8,19H,3,9H2,1-2H3
InChIKeyOIEFVNWELIWYLZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.16
Rot. Bonds3

About methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate

methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 6620639) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID6620639
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCC1(O)CC(C(=O)OC)=NN1C(=O)c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-14(19)9-11(13(18)20-2)15-16(14)12(17)10-7-5-4-6-8-10/h4-8,19H,3,9H2,1-2H3
InChIKeyOIEFVNWELIWYLZ-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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Related Compounds

(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone
CID 2844994
(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone
CID 2860099
methyl 1-benzoyl-5-hydroxy-3-isopropyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 2858947
methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 2876776
ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate
CID 3114072
methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 11836274
1-benzoyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid ethyl ester
CID 4343946
methyl 1-benzoyl-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 9550934
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 2858817
1-Benzoyl-3-butyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3123723
ST073565
CID 3136589
ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
CID 2859133

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate (CID 6620639) is methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate is CCC1(O)CC(C(=O)OC)=NN1C(=O)c1ccccc1.
What is the InChIKey of methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is OIEFVNWELIWYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-14(19)9-11(13(18)20-2)15-16(14)12(17)10-7-5-4-6-8-10/h4-8,19H,3,9H2,1-2H3.
What are the key properties of methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate?
methyl 1-benzoyl-5-ethyl-5-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 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 6620639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).