ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate

C19H26N4O5S — CID 56541386

IUPACethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H26N4O5S/c1-6-28-19(25)16-11-20-23(4)18(16)21-17(24)12-22(3)13(2)14-7-9-15(10-8-14)29(5,26)27/h7-11,13H,6,12H2,1-5H3,(H,21,24)
InChIKeyRKFRREHPXJRMDG-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.63
Rot. Bonds8

About ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate

ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate (PubChem CID 56541386) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate
PubChem CID56541386
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Nameethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H26N4O5S/c1-6-28-19(25)16-11-20-23(4)18(16)21-17(24)12-22(3)13(2)14-7-9-15(10-8-14)29(5,26)27/h7-11,13H,6,12H2,1-5H3,(H,21,24)
InChIKeyRKFRREHPXJRMDG-UHFFFAOYSA-N
XLogP1.63
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 56578955
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CID 110460718
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate (CID 56541386) is ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN(C)C(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate?
The InChIKey is RKFRREHPXJRMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-6-28-19(25)16-11-20-23(4)18(16)21-17(24)12-22(3)13(2)14-7-9-15(10-8-14)29(5,26)27/h7-11,13H,6,12H2,1-5H3,(H,21,24).
What are the key properties of ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 56541386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).