ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate

C24H26N4O4S — CID 38606848

IUPACethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)c2)c1C
InChIInChI=1S/C24H26N4O4S/c1-3-32-24(31)20-15-25-28(16(20)2)19-7-4-6-18(14-19)26-22(29)17-9-11-27(12-10-17)23(30)21-8-5-13-33-21/h4-8,13-15,17H,3,9-12H2,1-2H3,(H,26,29)
InChIKeyQRQHXPPQCIXIJT-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.91
Rot. Bonds6

About ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate (PubChem CID 38606848) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate
PubChem CID38606848
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Nameethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)c2)c1C
InChIInChI=1S/C24H26N4O4S/c1-3-32-24(31)20-15-25-28(16(20)2)19-7-4-6-18(14-19)26-22(29)17-9-11-27(12-10-17)23(30)21-8-5-13-33-21/h4-8,13-15,17H,3,9-12H2,1-2H3,(H,26,29)
InChIKeyQRQHXPPQCIXIJT-UHFFFAOYSA-N
XLogP3.91
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 17224095
diethyl 5-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563548
1-(thiophene-2-carbonyl)-N-[3-(thiophene-2-carbonylamino)phenyl]piperidine-4-carboxamide
CID 31520919
N-ethoxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 18169040
ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294307
N-phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075464
ethyl 1-[3-[[3-(methanesulfonamido)piperidine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 47042002
ethyl 1-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]piperidine-4-carboxylate
CID 36710484
ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 119732428
ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294325
N-(6-methoxy-3-pyridinyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17453330
N-[3-(butylsulfamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46510399

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate (CID 38606848) is ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)c2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate?
The InChIKey is QRQHXPPQCIXIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-3-32-24(31)20-15-25-28(16(20)2)19-7-4-6-18(14-19)26-22(29)17-9-11-27(12-10-17)23(30)21-8-5-13-33-21/h4-8,13-15,17H,3,9-12H2,1-2H3,(H,26,29).
What are the key properties of ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 38606848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).