ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate

C21H28N6O6S — CID 55742652

IUPACethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)c2)n1
InChIInChI=1S/C21H28N6O6S/c1-2-33-20(28)19-6-7-27(23-19)18-5-3-4-17(16-18)22-21(29)24-8-10-25(11-9-24)34(30,31)26-12-14-32-15-13-26/h3-7,16H,2,8-15H2,1H3,(H,22,29)
InChIKeyWMFOKTCTRZHSPL-UHFFFAOYSA-N
MW492.56 g/mol
LogP0.78
Rot. Bonds6

About ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55742652) has the molecular formula C21H28N6O6S and a molecular weight of 492.56 g/mol. Its IUPAC name is ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID55742652
Molecular FormulaC21H28N6O6S
Molecular Weight492.56 g/mol
Exact Mass492.18
IUPAC Nameethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)c2)n1
InChIInChI=1S/C21H28N6O6S/c1-2-33-20(28)19-6-7-27(23-19)18-5-3-4-17(16-18)22-21(29)24-8-10-25(11-9-24)34(30,31)26-12-14-32-15-13-26/h3-7,16H,2,8-15H2,1H3,(H,22,29)
InChIKeyWMFOKTCTRZHSPL-UHFFFAOYSA-N
XLogP0.78
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(5-methyltetrazol-1-yl)phenyl]-4-morpholin-4-ylsulfonylpiperazine-1-carboxamide
CID 55698120
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-morpholin-4-ylsulfonylpiperazine-1-carboxamide
CID 55697524
ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711477
ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 55688446
ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711421
ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 51116612
ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55688624
ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 55742788
ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 47042107
ethyl 1-[3-[[(3R)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]phenyl]pyrazole-3-carboxylate
CID 39014081
ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015066
ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015339

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate (CID 55742652) is ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)c2)n1.
What is the InChIKey of ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is WMFOKTCTRZHSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O6S/c1-2-33-20(28)19-6-7-27(23-19)18-5-3-4-17(16-18)22-21(29)24-8-10-25(11-9-24)34(30,31)26-12-14-32-15-13-26/h3-7,16H,2,8-15H2,1H3,(H,22,29).
What are the key properties of ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55742652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).