2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C17H10BrF3N4S — CID 4773443

IUPAC2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(C(F)(F)F)nc1SCn1cc(Br)cn1
InChIInChI=1S/C17H10BrF3N4S/c18-12-8-23-25(9-12)10-26-16-14(7-22)13(11-4-2-1-3-5-11)6-15(24-16)17(19,20)21/h1-6,8-9H,10H2
InChIKeyJXRHJALAOHEHFZ-UHFFFAOYSA-N
MW439.26 g/mol
LogP5.35
Rot. Bonds4

About 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4773443) has the molecular formula C17H10BrF3N4S and a molecular weight of 439.26 g/mol. Its IUPAC name is 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4773443
Molecular FormulaC17H10BrF3N4S
Molecular Weight439.26 g/mol
Exact Mass437.98
IUPAC Name2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(C(F)(F)F)nc1SCn1cc(Br)cn1
InChIInChI=1S/C17H10BrF3N4S/c18-12-8-23-25(9-12)10-26-16-14(7-22)13(11-4-2-1-3-5-11)6-15(24-16)17(19,20)21/h1-6,8-9H,10H2
InChIKeyJXRHJALAOHEHFZ-UHFFFAOYSA-N
XLogP5.35
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.26
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 4773443) is 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(C(F)(F)F)nc1SCn1cc(Br)cn1.
What is the InChIKey of 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JXRHJALAOHEHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N4S/c18-12-8-23-25(9-12)10-26-16-14(7-22)13(11-4-2-1-3-5-11)6-15(24-16)17(19,20)21/h1-6,8-9H,10H2.
What are the key properties of 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 439.26 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromopyrazol-1-yl)methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4773443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).