ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate

C20H20N4O5S — CID 59406494

IUPACethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C20H20N4O5S/c1-3-29-20(26)15-12-22-24(13-15)18-6-4-5-17(23-18)19(25)21-11-14-7-9-16(10-8-14)30(2,27)28/h4-10,12-13H,3,11H2,1-2H3,(H,21,25)
InChIKeyDZXMGYYLNMXWHO-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.78
Rot. Bonds7

About ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate

ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 59406494) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID59406494
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Nameethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C20H20N4O5S/c1-3-29-20(26)15-12-22-24(13-15)18-6-4-5-17(23-18)19(25)21-11-14-7-9-16(10-8-14)30(2,27)28/h4-10,12-13H,3,11H2,1-2H3,(H,21,25)
InChIKeyDZXMGYYLNMXWHO-UHFFFAOYSA-N
XLogP1.78
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate (CID 59406494) is ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)n2)c1.
What is the InChIKey of ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is DZXMGYYLNMXWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-3-29-20(26)15-12-22-24(13-15)18-6-4-5-17(23-18)19(25)21-11-14-7-9-16(10-8-14)30(2,27)28/h4-10,12-13H,3,11H2,1-2H3,(H,21,25).
What are the key properties of ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate?
ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 59406494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).