(3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

C37H36FN3O5S — CID 18944004

IUPAC(3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)c(F)c1
InChIInChI=1S/C37H36FN3O5S/c1-4-19-41-32(22-25-17-18-29(31(38)21-25)30-15-8-9-16-33(30)47(39,44)45)34(35(40-41)24(2)3)37(43)46-23-26-11-10-14-28(20-26)36(42)27-12-6-5-7-13-27/h5-18,20-21,24H,4,19,22-23H2,1-3H3,(H2,39,44,45)
InChIKeyYDMXGFJMCUFTCU-UHFFFAOYSA-N
MW653.78 g/mol
LogP7.05
Rot. Bonds12

About (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

(3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (PubChem CID 18944004) has the molecular formula C37H36FN3O5S and a molecular weight of 653.78 g/mol. Its IUPAC name is (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
PubChem CID18944004
Molecular FormulaC37H36FN3O5S
Molecular Weight653.78 g/mol
Exact Mass653.24
IUPAC Name(3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)c(F)c1
InChIInChI=1S/C37H36FN3O5S/c1-4-19-41-32(22-25-17-18-29(31(38)21-25)30-15-8-9-16-33(30)47(39,44)45)34(35(40-41)24(2)3)37(43)46-23-26-11-10-14-28(20-26)36(42)27-12-6-5-7-13-27/h5-18,20-21,24H,4,19,22-23H2,1-3H3,(H2,39,44,45)
InChIKeyYDMXGFJMCUFTCU-UHFFFAOYSA-N
XLogP7.05
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The IUPAC name of (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (CID 18944004) is (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.
What is the SMILES notation for (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The canonical SMILES for (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is CCCn1nc(C(C)C)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)c(F)c1.
What is the InChIKey of (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The InChIKey is YDMXGFJMCUFTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O5S/c1-4-19-41-32(22-25-17-18-29(31(38)21-25)30-15-8-9-16-33(30)47(39,44)45)34(35(40-41)24(2)3)37(43)46-23-26-11-10-14-28(20-26)36(42)27-12-6-5-7-13-27/h5-18,20-21,24H,4,19,22-23H2,1-3H3,(H2,39,44,45).
What are the key properties of (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
(3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate has a molecular weight of 653.78 g/mol, XLogP of 7.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 18944004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).