N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C23H16F5N5O4S — CID 135923030

IUPACN-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1[nH]n(-c2ccc(F)c(F)c2)c(=O)c1/N=N/c1cccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1O
InChIInChI=1S/C23H16F5N5O4S/c1-12-20(22(35)33(31-12)15-8-9-17(24)18(25)11-15)30-29-19-7-3-6-16(21(19)34)13-4-2-5-14(10-13)32-38(36,37)23(26,27)28/h2-11,31-32,34H,1H3/b30-29+
InChIKeyRFWUGOHGGNXHIF-QVIHXGFCSA-N
MW553.47 g/mol
LogP5.80
Rot. Bonds6

About N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 135923030) has the molecular formula C23H16F5N5O4S and a molecular weight of 553.47 g/mol. Its IUPAC name is N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID135923030
Molecular FormulaC23H16F5N5O4S
Molecular Weight553.47 g/mol
Exact Mass553.08
IUPAC NameN-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1[nH]n(-c2ccc(F)c(F)c2)c(=O)c1/N=N/c1cccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1O
InChIInChI=1S/C23H16F5N5O4S/c1-12-20(22(35)33(31-12)15-8-9-17(24)18(25)11-15)30-29-19-7-3-6-16(21(19)34)13-4-2-5-14(10-13)32-38(36,37)23(26,27)28/h2-11,31-32,34H,1H3/b30-29+
InChIKeyRFWUGOHGGNXHIF-QVIHXGFCSA-N
XLogP5.80
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 135923030) is N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is Cc1[nH]n(-c2ccc(F)c(F)c2)c(=O)c1/N=N/c1cccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1O.
What is the InChIKey of N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is RFWUGOHGGNXHIF-QVIHXGFCSA-N. The full InChI is InChI=1S/C23H16F5N5O4S/c1-12-20(22(35)33(31-12)15-8-9-17(24)18(25)11-15)30-29-19-7-3-6-16(21(19)34)13-4-2-5-14(10-13)32-38(36,37)23(26,27)28/h2-11,31-32,34H,1H3/b30-29+.
What are the key properties of N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 553.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-(3,4-difluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 135923030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).