3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine

C12H2ClF12N3 — CID 134159163

IUPAC3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine
SMILESFc1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H2ClF12N3/c13-4-1-3(10(17,18)19)2-26-8(4)28-7(14)5(11(20,21)22)6(27-28)9(15,16)12(23,24)25/h1-2H
InChIKeyJEBYHRNPAUIMIE-UHFFFAOYSA-N
MW451.60 g/mol
LogP5.75
Rot. Bonds2

About 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine

3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 134159163) has the molecular formula C12H2ClF12N3 and a molecular weight of 451.60 g/mol. Its IUPAC name is 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID134159163
Molecular FormulaC12H2ClF12N3
Molecular Weight451.60 g/mol
Exact Mass450.97
IUPAC Name3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine
SMILESFc1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H2ClF12N3/c13-4-1-3(10(17,18)19)2-26-8(4)28-7(14)5(11(20,21)22)6(27-28)9(15,16)12(23,24)25/h1-2H
InChIKeyJEBYHRNPAUIMIE-UHFFFAOYSA-N
XLogP5.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 54945268
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-amine
CID 14821018
3-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 61237757
3-chloro-2-[5-(chloromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine
CID 107447281
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 4256021
3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine
CID 103596081
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazole-4-carboxylic acid
CID 69085891
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 3851582
3-chloro-2-pyrazol-1-yl-5-(trifluoromethyl)pyridine
CID 1478737
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 3708437
5-amino-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-iodopyrazole-3-carbonitrile
CID 54234963
2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 66438811

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine (CID 134159163) is 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine is Fc1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is JEBYHRNPAUIMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2ClF12N3/c13-4-1-3(10(17,18)19)2-26-8(4)28-7(14)5(11(20,21)22)6(27-28)9(15,16)12(23,24)25/h1-2H.
What are the key properties of 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 451.60 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 134159163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).