ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate

C14H16N2O4S — CID 22267610

IUPACethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C14H16N2O4S/c1-4-20-14(17)13-9-15-16(10(13)2)11-5-7-12(8-6-11)21(3,18)19/h5-9H,4H2,1-3H3
InChIKeyZBYQNVKGIJFDCZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.76
Rot. Bonds4

About ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate

ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate (PubChem CID 22267610) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
PubChem CID22267610
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nameethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C14H16N2O4S/c1-4-20-14(17)13-9-15-16(10(13)2)11-5-7-12(8-6-11)21(3,18)19/h5-9H,4H2,1-3H3
InChIKeyZBYQNVKGIJFDCZ-UHFFFAOYSA-N
XLogP1.76
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one
CID 137413295
ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55621907
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 168596552
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 10526009
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate (CID 22267610) is ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate?
The InChIKey is ZBYQNVKGIJFDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-4-20-14(17)13-9-15-16(10(13)2)11-5-7-12(8-6-11)21(3,18)19/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate?
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 22267610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).