1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid

C26H18Cl2F5N3O5S — CID 87742916

IUPAC1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(CC(F)(F)F)S(=O)(=O)O)cc1
InChIInChI=1S/C26H18Cl2F5N3O5S/c1-12-22(25(38)34-18-8-7-17(29)21(30)24(18)37)35-36(19-9-6-15(27)10-16(19)28)23(12)14-4-2-13(3-5-14)20(42(39,40)41)11-26(31,32)33/h2-10,20,37H,11H2,1H3,(H,34,38)(H,39,40,41)
InChIKeyTWBBTUOCXGOQBJ-UHFFFAOYSA-N
MW650.41 g/mol
LogP7.27
Rot. Bonds7

About 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid

1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 87742916) has the molecular formula C26H18Cl2F5N3O5S and a molecular weight of 650.41 g/mol. Its IUPAC name is 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID87742916
Molecular FormulaC26H18Cl2F5N3O5S
Molecular Weight650.41 g/mol
Exact Mass649.03
IUPAC Name1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(CC(F)(F)F)S(=O)(=O)O)cc1
InChIInChI=1S/C26H18Cl2F5N3O5S/c1-12-22(25(38)34-18-8-7-17(29)21(30)24(18)37)35-36(19-9-6-15(27)10-16(19)28)23(12)14-4-2-13(3-5-14)20(42(39,40)41)11-26(31,32)33/h2-10,20,37H,11H2,1H3,(H,34,38)(H,39,40,41)
InChIKeyTWBBTUOCXGOQBJ-UHFFFAOYSA-N
XLogP7.27
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.41
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid (CID 87742916) is 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid is Cc1c(C(=O)Nc2ccc(F)c(F)c2O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(CC(F)(F)F)S(=O)(=O)O)cc1.
What is the InChIKey of 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is TWBBTUOCXGOQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F5N3O5S/c1-12-22(25(38)34-18-8-7-17(29)21(30)24(18)37)35-36(19-9-6-15(27)10-16(19)28)23(12)14-4-2-13(3-5-14)20(42(39,40)41)11-26(31,32)33/h2-10,20,37H,11H2,1H3,(H,34,38)(H,39,40,41).
What are the key properties of 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid?
1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 650.41 g/mol, XLogP of 7.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2,4-dichlorophenyl)-3-[(3,4-difluoro-2-hydroxyphenyl)carbamoyl]-4-methylpyrazol-5-yl]phenyl]-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 87742916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).