ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C25H26N4O8S — CID 158139778

IUPACethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cc(=O)n(C)[nH]1.Cc1ccc(S(=O)(=O)Cc2c(C(=O)O)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H16N2O5S.C7H10N2O3/c1-12-7-9-14(10-8-12)26(24,25)11-15-16(18(22)23)19-20(17(15)21)13-5-3-2-4-6-13;1-3-12-7(11)5-4-6(10)9(2)8-5/h2-10,19H,11H2,1H3,(H,22,23);4,8H,3H2,1-2H3
InChIKeyDDJHNANXFFQVST-UHFFFAOYSA-N
MW542.57 g/mol
LogP2.04
Rot. Bonds7

About ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 158139778) has the molecular formula C25H26N4O8S and a molecular weight of 542.57 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID158139778
Molecular FormulaC25H26N4O8S
Molecular Weight542.57 g/mol
Exact Mass542.15
IUPAC Nameethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cc(=O)n(C)[nH]1.Cc1ccc(S(=O)(=O)Cc2c(C(=O)O)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H16N2O5S.C7H10N2O3/c1-12-7-9-14(10-8-12)26(24,25)11-15-16(18(22)23)19-20(17(15)21)13-5-3-2-4-6-13;1-3-12-7(11)5-4-6(10)9(2)8-5/h2-10,19H,11H2,1H3,(H,22,23);4,8H,3H2,1-2H3
InChIKeyDDJHNANXFFQVST-UHFFFAOYSA-N
XLogP2.04
TPSA173.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 90856246
ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 139483807
ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170525172
ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170524862
5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one
CID 25250200
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654
ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
CID 125453865
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19021966
ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 23330093
ethyl 1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-7-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 23941344
tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 18922586

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 158139778) is ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is CCOC(=O)c1cc(=O)n(C)[nH]1.Cc1ccc(S(=O)(=O)Cc2c(C(=O)O)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is DDJHNANXFFQVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S.C7H10N2O3/c1-12-7-9-14(10-8-12)26(24,25)11-15-16(18(22)23)19-20(17(15)21)13-5-3-2-4-6-13;1-3-12-7(11)5-4-6(10)9(2)8-5/h2-10,19H,11H2,1H3,(H,22,23);4,8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 542.57 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 158139778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).