ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate

C21H24N4O4S2 — CID 42351367

IUPACethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C21H24N4O4S2/c1-2-29-21(26)23-10-12-25(13-11-23)31(27,28)19-16-24(15-17-7-4-3-5-8-17)22-20(19)18-9-6-14-30-18/h3-9,14,16H,2,10-13,15H2,1H3
InChIKeyBRDGECLVMSFQGH-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.12
Rot. Bonds6

About ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate

ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate (PubChem CID 42351367) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate
PubChem CID42351367
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Nameethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C21H24N4O4S2/c1-2-29-21(26)23-10-12-25(13-11-23)31(27,28)19-16-24(15-17-7-4-3-5-8-17)22-20(19)18-9-6-14-30-18/h3-9,14,16H,2,10-13,15H2,1H3
InChIKeyBRDGECLVMSFQGH-UHFFFAOYSA-N
XLogP3.12
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate (CID 42351367) is ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1.
What is the InChIKey of ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate?
The InChIKey is BRDGECLVMSFQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-2-29-21(26)23-10-12-25(13-11-23)31(27,28)19-16-24(15-17-7-4-3-5-8-17)22-20(19)18-9-6-14-30-18/h3-9,14,16H,2,10-13,15H2,1H3.
What are the key properties of ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 42351367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).