(3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol

C23H17F8N3OS — CID 98202734

IUPAC(3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol
SMILESCc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@]3(O)C(F)(F)C(F)(F)C(F)(F)C(F)F)n2)cc1
InChIInChI=1S/C23H17F8N3OS/c1-13-7-9-15(10-8-13)17-12-36-19(32-17)34-20(35,11-16(33-34)14-5-3-2-4-6-14)22(28,29)23(30,31)21(26,27)18(24)25/h2-10,12,18,35H,11H2,1H3/t20-/m1/s1
InChIKeyUPXOPWREKGQNDR-HXUWFJFHSA-N
MW535.46 g/mol
LogP6.59
Rot. Bonds7

About (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol

(3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol (PubChem CID 98202734) has the molecular formula C23H17F8N3OS and a molecular weight of 535.46 g/mol. Its IUPAC name is (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol.

Molecular Properties

Compound Name(3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol
PubChem CID98202734
Molecular FormulaC23H17F8N3OS
Molecular Weight535.46 g/mol
Exact Mass535.10
IUPAC Name(3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol
SMILESCc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@]3(O)C(F)(F)C(F)(F)C(F)(F)C(F)F)n2)cc1
InChIInChI=1S/C23H17F8N3OS/c1-13-7-9-15(10-8-13)17-12-36-19(32-17)34-20(35,11-16(33-34)14-5-3-2-4-6-14)22(28,29)23(30,31)21(26,27)18(24)25/h2-10,12,18,35H,11H2,1H3/t20-/m1/s1
InChIKeyUPXOPWREKGQNDR-HXUWFJFHSA-N
XLogP6.59
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7243114
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 5068422
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4987184
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4153150
(3R)-5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40792990
5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873398
(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136716125
(3R)-5-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 92525200
(3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136805397
(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40813076
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873394
(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(furan-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40517164

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol?
The IUPAC name of (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol (CID 98202734) is (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol.
What is the SMILES notation for (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol?
The canonical SMILES for (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol is Cc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@]3(O)C(F)(F)C(F)(F)C(F)(F)C(F)F)n2)cc1.
What is the InChIKey of (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol?
The InChIKey is UPXOPWREKGQNDR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17F8N3OS/c1-13-7-9-15(10-8-13)17-12-36-19(32-17)34-20(35,11-16(33-34)14-5-3-2-4-6-14)22(28,29)23(30,31)21(26,27)18(24)25/h2-10,12,18,35H,11H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol?
(3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol has a molecular weight of 535.46 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol is sourced from PubChem (CID 98202734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).