ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate

C17H21ClN4O4S — CID 27651859

IUPACethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C17H21ClN4O4S/c1-3-26-17(23)14-11-19-20-16(14)27(24,25)22-8-6-21(7-9-22)15-10-13(18)5-4-12(15)2/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20)
InChIKeyIRAZMLFSQJYKHE-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.06
Rot. Bonds5

About ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate

ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 27651859) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
PubChem CID27651859
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Nameethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C17H21ClN4O4S/c1-3-26-17(23)14-11-19-20-16(14)27(24,25)22-8-6-21(7-9-22)15-10-13(18)5-4-12(15)2/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20)
InChIKeyIRAZMLFSQJYKHE-UHFFFAOYSA-N
XLogP2.06
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate with MolForge

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Related Compounds

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ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate (CID 27651859) is ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is IRAZMLFSQJYKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-3-26-17(23)14-11-19-20-16(14)27(24,25)22-8-6-21(7-9-22)15-10-13(18)5-4-12(15)2/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 27651859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).