5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine

C13H7F3N4 — CID 141253732

IUPAC5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine
SMILESFc1ccc(F)c(-c2cc(-c3cncnc3)n[nH]2)c1F
InChIInChI=1S/C13H7F3N4/c14-8-1-2-9(15)13(16)12(8)11-3-10(19-20-11)7-4-17-6-18-5-7/h1-6H,(H,19,20)
InChIKeyVDDJPLVZPZOPPH-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.95
Rot. Bonds2

About 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine

5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine (PubChem CID 141253732) has the molecular formula C13H7F3N4 and a molecular weight of 276.22 g/mol. Its IUPAC name is 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine.

Molecular Properties

Compound Name5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine
PubChem CID141253732
Molecular FormulaC13H7F3N4
Molecular Weight276.22 g/mol
Exact Mass276.06
IUPAC Name5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine
SMILESFc1ccc(F)c(-c2cc(-c3cncnc3)n[nH]2)c1F
InChIInChI=1S/C13H7F3N4/c14-8-1-2-9(15)13(16)12(8)11-3-10(19-20-11)7-4-17-6-18-5-7/h1-6H,(H,19,20)
InChIKeyVDDJPLVZPZOPPH-UHFFFAOYSA-N
XLogP2.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[5-[3-(3-pyrimidin-5-yl-1H-pyrazol-5-yl)phenyl]-1H-pyrazol-3-yl]pyrimidine
CID 118529655
3-[3-(3,4,5-trifluorophenyl)-1H-pyrazol-5-yl]pyridine
CID 141253718
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile
CID 135133126
5-(4-bromo-2,6-difluorophenyl)pyrimidine
CID 66872418
3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357516
2-fluoro-5-pyrimidin-5-ylaniline
CID 165490081
3-(4-chlorophenyl)-5-(2,5-difluorophenyl)-1H-pyrazole
CID 67759328
5-(4-fluorophenyl)-3-pyrimidin-5-yl-1,2-oxazole
CID 44546486
4-(2-chloro-6-fluorophenyl)-5-pyrimidin-5-yl-1H-pyrazol-3-amine
CID 102921922
3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde
CID 62111842
5-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole
CID 67600734
2,3-difluoro-N-(pyrimidin-5-ylmethyl)aniline
CID 62759371

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine?
The IUPAC name of 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine (CID 141253732) is 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine.
What is the SMILES notation for 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine?
The canonical SMILES for 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine is Fc1ccc(F)c(-c2cc(-c3cncnc3)n[nH]2)c1F.
What is the InChIKey of 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine?
The InChIKey is VDDJPLVZPZOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4/c14-8-1-2-9(15)13(16)12(8)11-3-10(19-20-11)7-4-17-6-18-5-7/h1-6H,(H,19,20).
What are the key properties of 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine?
5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine has a molecular weight of 276.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,3,6-trifluorophenyl)-1H-pyrazol-3-yl]pyrimidine is sourced from PubChem (CID 141253732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).