3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol

C21H14F3N3S — CID 166490664

IUPAC3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol
SMILESFC(F)(F)c1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S)c2)cc1
InChIInChI=1S/C21H14F3N3S/c22-21(23,24)20-18(19(26-27-20)15-8-10-25-11-9-15)14-6-4-13(5-7-14)16-2-1-3-17(28)12-16/h1-12,28H,(H,26,27)
InChIKeyXEAVDANBFKBJQN-UHFFFAOYSA-N
MW397.43 g/mol
LogP6.11
Rot. Bonds3

About 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol

3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol (PubChem CID 166490664) has the molecular formula C21H14F3N3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol.

Molecular Properties

Compound Name3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol
PubChem CID166490664
Molecular FormulaC21H14F3N3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol
SMILESFC(F)(F)c1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S)c2)cc1
InChIInChI=1S/C21H14F3N3S/c22-21(23,24)20-18(19(26-27-20)15-8-10-25-11-9-15)14-6-4-13(5-7-14)16-2-1-3-17(28)12-16/h1-12,28H,(H,26,27)
InChIKeyXEAVDANBFKBJQN-UHFFFAOYSA-N
XLogP6.11
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine
CID 159749532
4-[4-pyridin-3-yl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355660
1-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1-phenylethanol
CID 174424847
4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 159159405
5-methoxy-2-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 943784
4-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole
CID 15075858
4-[4-(3-phenylphenyl)phenyl]pyridine
CID 58943522
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
CID 174491571
(1R)-1-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]ethanamine
CID 59038044
3-(5-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenol
CID 22953773
3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]pyridine
CID 135066095
4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole
CID 91117233

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol?
The IUPAC name of 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol (CID 166490664) is 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol.
What is the SMILES notation for 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol?
The canonical SMILES for 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol is FC(F)(F)c1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S)c2)cc1.
What is the InChIKey of 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol?
The InChIKey is XEAVDANBFKBJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3S/c22-21(23,24)20-18(19(26-27-20)15-8-10-25-11-9-15)14-6-4-13(5-7-14)16-2-1-3-17(28)12-16/h1-12,28H,(H,26,27).
What are the key properties of 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol?
3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol has a molecular weight of 397.43 g/mol, XLogP of 6.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol is sourced from PubChem (CID 166490664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).