ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate

C19H18N2O4S — CID 11222461

IUPACethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(22)17-13-18(14-7-5-4-6-8-14)21(20-17)15-9-11-16(12-10-15)26(2,23)24/h4-13H,3H2,1-2H3
InChIKeyCZXXPASTKDXVRM-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.12
Rot. Bonds5

About ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate

ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate (PubChem CID 11222461) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate
PubChem CID11222461
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(22)17-13-18(14-7-5-4-6-8-14)21(20-17)15-9-11-16(12-10-15)26(2,23)24/h4-13H,3H2,1-2H3
InChIKeyCZXXPASTKDXVRM-UHFFFAOYSA-N
XLogP3.12
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate (CID 11222461) is ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate?
The InChIKey is CZXXPASTKDXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-25-19(22)17-13-18(14-7-5-4-6-8-14)21(20-17)15-9-11-16(12-10-15)26(2,23)24/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate?
ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 11222461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).