ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid

C24H24N4O4 — CID 161129346

IUPACethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
SMILESCCOC(=O)c1c(C)cnn1-c1ccccc1.Cc1cnn(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N2O2.C11H10N2O2/c1-3-17-13(16)12-10(2)9-14-15(12)11-7-5-4-6-8-11;1-8-7-12-13(10(8)11(14)15)9-5-3-2-4-6-9/h4-9H,3H2,1-2H3;2-7H,1H3,(H,14,15)
InChIKeyULZAJXSGPBWOTK-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.24
Rot. Bonds5

About ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid

ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid (PubChem CID 161129346) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
PubChem CID161129346
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Nameethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
SMILESCCOC(=O)c1c(C)cnn1-c1ccccc1.Cc1cnn(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N2O2.C11H10N2O2/c1-3-17-13(16)12-10(2)9-14-15(12)11-7-5-4-6-8-11;1-8-7-12-13(10(8)11(14)15)9-5-3-2-4-6-9/h4-9H,3H2,1-2H3;2-7H,1H3,(H,14,15)
InChIKeyULZAJXSGPBWOTK-UHFFFAOYSA-N
XLogP4.24
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate
CID 71137589
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
CID 44818413
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71568268
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 53483485

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid?
The IUPAC name of ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid (CID 161129346) is ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid is CCOC(=O)c1c(C)cnn1-c1ccccc1.Cc1cnn(-c2ccccc2)c1C(=O)O.
What is the InChIKey of ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid?
The InChIKey is ULZAJXSGPBWOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.C11H10N2O2/c1-3-17-13(16)12-10(2)9-14-15(12)11-7-5-4-6-8-11;1-8-7-12-13(10(8)11(14)15)9-5-3-2-4-6-9/h4-9H,3H2,1-2H3;2-7H,1H3,(H,14,15).
What are the key properties of ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid?
ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 161129346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).