1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid

C21H19F3N4O6S — CID 69056210

IUPAC1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)O)cn3)c2)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C21H19F3N4O6S/c1-11-4-5-12(6-17(11)28-10-13(9-25-28)20(30)31)19(29)26-15-7-14(21(22,23)24)8-16(18(15)34-2)27-35(3,32)33/h4-10,27H,1-3H3,(H,26,29)(H,30,31)
InChIKeyPENSJLOVURPVEN-UHFFFAOYSA-N
MW512.47 g/mol
LogP3.53
Rot. Bonds7

About 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid

1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid (PubChem CID 69056210) has the molecular formula C21H19F3N4O6S and a molecular weight of 512.47 g/mol. Its IUPAC name is 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
PubChem CID69056210
Molecular FormulaC21H19F3N4O6S
Molecular Weight512.47 g/mol
Exact Mass512.10
IUPAC Name1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)O)cn3)c2)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C21H19F3N4O6S/c1-11-4-5-12(6-17(11)28-10-13(9-25-28)20(30)31)19(29)26-15-7-14(21(22,23)24)8-16(18(15)34-2)27-35(3,32)33/h4-10,27H,1-3H3,(H,26,29)(H,30,31)
InChIKeyPENSJLOVURPVEN-UHFFFAOYSA-N
XLogP3.53
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid (CID 69056210) is 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid is COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)O)cn3)c2)cc(C(F)(F)F)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid?
The InChIKey is PENSJLOVURPVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O6S/c1-11-4-5-12(6-17(11)28-10-13(9-25-28)20(30)31)19(29)26-15-7-14(21(22,23)24)8-16(18(15)34-2)27-35(3,32)33/h4-10,27H,1-3H3,(H,26,29)(H,30,31).
What are the key properties of 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid?
1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid has a molecular weight of 512.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69056210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).