ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate

C24H26N4O2S — CID 15389584

IUPACethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate
SMILESCCCCc1c(Cc2ccc3nsnc3c2)c(C(=O)OCC)nn1Cc1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-3-5-11-22-19(14-18-12-13-20-21(15-18)27-31-26-20)23(24(29)30-4-2)25-28(22)16-17-9-7-6-8-10-17/h6-10,12-13,15H,3-5,11,14,16H2,1-2H3
InChIKeyWJEFGGPWMYZNHZ-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.05
Rot. Bonds9

About ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate

ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate (PubChem CID 15389584) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate
PubChem CID15389584
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Nameethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate
SMILESCCCCc1c(Cc2ccc3nsnc3c2)c(C(=O)OCC)nn1Cc1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-3-5-11-22-19(14-18-12-13-20-21(15-18)27-31-26-20)23(24(29)30-4-2)25-28(22)16-17-9-7-6-8-10-17/h6-10,12-13,15H,3-5,11,14,16H2,1-2H3
InChIKeyWJEFGGPWMYZNHZ-UHFFFAOYSA-N
XLogP5.05
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate (CID 15389584) is ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate is CCCCc1c(Cc2ccc3nsnc3c2)c(C(=O)OCC)nn1Cc1ccccc1.
What is the InChIKey of ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate?
The InChIKey is WJEFGGPWMYZNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-3-5-11-22-19(14-18-12-13-20-21(15-18)27-31-26-20)23(24(29)30-4-2)25-28(22)16-17-9-7-6-8-10-17/h6-10,12-13,15H,3-5,11,14,16H2,1-2H3.
What are the key properties of ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate?
ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate has a molecular weight of 434.57 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-benzyl-5-butylpyrazole-3-carboxylate is sourced from PubChem (CID 15389584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).