ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate

C20H27N5O5S — CID 47042002

IUPACethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)N3CCCC(NS(C)(=O)=O)C3)c2)c1C
InChIInChI=1S/C20H27N5O5S/c1-4-30-19(26)18-12-21-25(14(18)2)17-9-5-7-15(11-17)22-20(27)24-10-6-8-16(13-24)23-31(3,28)29/h5,7,9,11-12,16,23H,4,6,8,10,13H2,1-3H3,(H,22,27)
InChIKeyBJAQJPUPHOGPPA-UHFFFAOYSA-N
MW449.53 g/mol
LogP1.90
Rot. Bonds6

About ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 47042002) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID47042002
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Nameethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)N3CCCC(NS(C)(=O)=O)C3)c2)c1C
InChIInChI=1S/C20H27N5O5S/c1-4-30-19(26)18-12-21-25(14(18)2)17-9-5-7-15(11-17)22-20(27)24-10-6-8-16(13-24)23-31(3,28)29/h5,7,9,11-12,16,23H,4,6,8,10,13H2,1-3H3,(H,22,27)
InChIKeyBJAQJPUPHOGPPA-UHFFFAOYSA-N
XLogP1.90
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 119732428
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ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
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ethyl 5-methyl-1-[3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate (CID 47042002) is ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)N3CCCC(NS(C)(=O)=O)C3)c2)c1C.
What is the InChIKey of ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is BJAQJPUPHOGPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-4-30-19(26)18-12-21-25(14(18)2)17-9-5-7-15(11-17)22-20(27)24-10-6-8-16(13-24)23-31(3,28)29/h5,7,9,11-12,16,23H,4,6,8,10,13H2,1-3H3,(H,22,27).
What are the key properties of ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 47042002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).