ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate

C14H15ClN2O4 — CID 4029686

IUPACethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H15ClN2O4/c1-3-21-13(19)14(20)8-9(2)16-17(14)12(18)10-5-4-6-11(15)7-10/h4-7,20H,3,8H2,1-2H3
InChIKeyYHBLOJHWHSNGKL-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.81
Rot. Bonds3

About ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate

ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate (PubChem CID 4029686) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
PubChem CID4029686
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H15ClN2O4/c1-3-21-13(19)14(20)8-9(2)16-17(14)12(18)10-5-4-6-11(15)7-10/h4-7,20H,3,8H2,1-2H3
InChIKeyYHBLOJHWHSNGKL-UHFFFAOYSA-N
XLogP1.81
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.81
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
methyl 1-benzoyl-5-hydroxy-3-isobutyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 2865076
methyl 1-(4-chlorobenzoyl)-5-hydroxy-3-isopropyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 3886109
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
Methyl 1-benzoyl-3-ethyl-5-hydroxy-4,5-dihydro-1 h-pyrazole-5-carboxylate
CID 21233972
Methyl 1-benzoyl-5-hydroxy-3-methyl-4,5-dihydro-1 h-pyrazole-5-carboxylate
CID 129873529
(4-chlorophenyl)-[(5S)-5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1210894
(4-chlorophenyl)-[(5R)-5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1210895
(2-chlorophenyl){5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl}methanone
CID 3557706
(4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 5044882
(2-chlorophenyl)-[(5R)-5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 7321280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate (CID 4029686) is ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The InChIKey is YHBLOJHWHSNGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-3-21-13(19)14(20)8-9(2)16-17(14)12(18)10-5-4-6-11(15)7-10/h4-7,20H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate has a molecular weight of 310.74 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 4029686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).