5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid

C28H34FN3O6S — CID 18944033

IUPAC5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1
InChIInChI=1S/C28H34FN3O6S/c1-6-13-32-23(25(27(33)34)26(30-32)18(4)5)15-19-11-12-20(22(29)14-19)21-9-7-8-10-24(21)39(36,37)31-28(35)38-16-17(2)3/h7-12,14,17-18H,6,13,15-16H2,1-5H3,(H,31,35)(H,33,34)
InChIKeyZZEPQAGQOIGCHM-UHFFFAOYSA-N
MW559.66 g/mol
LogP5.58
Rot. Bonds11

About 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid

5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid (PubChem CID 18944033) has the molecular formula C28H34FN3O6S and a molecular weight of 559.66 g/mol. Its IUPAC name is 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
PubChem CID18944033
Molecular FormulaC28H34FN3O6S
Molecular Weight559.66 g/mol
Exact Mass559.22
IUPAC Name5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1
InChIInChI=1S/C28H34FN3O6S/c1-6-13-32-23(25(27(33)34)26(30-32)18(4)5)15-19-11-12-20(22(29)14-19)21-9-7-8-10-24(21)39(36,37)31-28(35)38-16-17(2)3/h7-12,14,17-18H,6,13,15-16H2,1-5H3,(H,31,35)(H,33,34)
InChIKeyZZEPQAGQOIGCHM-UHFFFAOYSA-N
XLogP5.58
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-Cyclopropyl-5-[[2'-(phenylcarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1-propyl-1H-pyrazole-4-carboxylic acid
CID 10530556
1-Butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10649817
5-[[4-[2-(Benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid
CID 10697537
1-Butyl-3-methyl-5-[[2'-(tert-butoxycarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1H-pyrazole-4-carboxylic acid
CID 11800280
3-Propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10529671
5-[[4-[2-(Butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-1-butylpyrazole-4-carboxylic acid
CID 76312822
1-Butyl-3-methyl-5-[[4-[2-(phenylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 76320044
3-Cyclopropyl-5-[[4-[2-(phenylsulfamoyl)phenyl]phenyl]methyl]-1-propylpyrazole-4-carboxylic acid
CID 76327282
Ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate
CID 10768727
(3-Benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944004
Ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944009
(3-Benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944012

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid (CID 18944033) is 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid is CCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1.
What is the InChIKey of 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid?
The InChIKey is ZZEPQAGQOIGCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O6S/c1-6-13-32-23(25(27(33)34)26(30-32)18(4)5)15-19-11-12-20(22(29)14-19)21-9-7-8-10-24(21)39(36,37)31-28(35)38-16-17(2)3/h7-12,14,17-18H,6,13,15-16H2,1-5H3,(H,31,35)(H,33,34).
What are the key properties of 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid?
5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid has a molecular weight of 559.66 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 18944033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).