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

C15H18N2O4 — CID 695179

IUPACethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)[C@]1(O)CC(C)=NN1C(=O)c1cccc(C)c1
InChIInChI=1S/C15H18N2O4/c1-4-21-14(19)15(20)9-11(3)16-17(15)13(18)12-7-5-6-10(2)8-12/h5-8,20H,4,9H2,1-3H3/t15-/m1/s1
InChIKeyMQULTXFIFRULDJ-OAHLLOKOSA-N
MW290.32 g/mol
LogP1.47
Rot. Bonds3

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

ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate (PubChem CID 695179) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate
PubChem CID695179
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)[C@]1(O)CC(C)=NN1C(=O)c1cccc(C)c1
InChIInChI=1S/C15H18N2O4/c1-4-21-14(19)15(20)9-11(3)16-17(15)13(18)12-7-5-6-10(2)8-12/h5-8,20H,4,9H2,1-3H3/t15-/m1/s1
InChIKeyMQULTXFIFRULDJ-OAHLLOKOSA-N
XLogP1.47
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
CID 23962527
[(5R)-5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 7169181
[(5R)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 7409662
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone
CID 5070158
[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 40560798
[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 17088010
ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
CID 1355008
methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate
CID 804576
[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 780777
(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
CID 3101234
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate (CID 695179) is ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate is CCOC(=O)[C@]1(O)CC(C)=NN1C(=O)c1cccc(C)c1.
What is the InChIKey of ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate?
The InChIKey is MQULTXFIFRULDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-21-14(19)15(20)9-11(3)16-17(15)13(18)12-7-5-6-10(2)8-12/h5-8,20H,4,9H2,1-3H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate?
ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 695179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).