ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

C29H38FN3O4S — CID 18944018

IUPACethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C29H38FN3O4S/c1-8-16-33-24(26(28(34)37-9-2)27(31-33)19(3)4)18-20-14-15-21(23(30)17-20)22-12-10-11-13-25(22)38(35,36)32-29(5,6)7/h10-15,17,19,32H,8-9,16,18H2,1-7H3
InChIKeyHTPIADBMLDOFDP-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.07
Rot. Bonds10

About ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (PubChem CID 18944018) has the molecular formula C29H38FN3O4S and a molecular weight of 543.71 g/mol. Its IUPAC name is ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
PubChem CID18944018
Molecular FormulaC29H38FN3O4S
Molecular Weight543.71 g/mol
Exact Mass543.26
IUPAC Nameethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C29H38FN3O4S/c1-8-16-33-24(26(28(34)37-9-2)27(31-33)19(3)4)18-20-14-15-21(23(30)17-20)22-12-10-11-13-25(22)38(35,36)32-29(5,6)7/h10-15,17,19,32H,8-9,16,18H2,1-7H3
InChIKeyHTPIADBMLDOFDP-UHFFFAOYSA-N
XLogP6.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (CID 18944018) is ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is CCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(F)c1.
What is the InChIKey of ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The InChIKey is HTPIADBMLDOFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O4S/c1-8-16-33-24(26(28(34)37-9-2)27(31-33)19(3)4)18-20-14-15-21(23(30)17-20)22-12-10-11-13-25(22)38(35,36)32-29(5,6)7/h10-15,17,19,32H,8-9,16,18H2,1-7H3.
What are the key properties of ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate has a molecular weight of 543.71 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 18944018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).