5-(4-fluorophenyl)-1H-pyrazole

C36H28F4N8 — CID 139086849

IUPAC5-(4-fluorophenyl)-1H-pyrazole
SMILESFc1ccc(-c2ccn[nH]2)cc1.Fc1ccc(-c2ccn[nH]2)cc1.Fc1ccc(-c2ccn[nH]2)cc1.Fc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/4C9H7FN2/c4*10-8-3-1-7(2-4-8)9-5-6-11-12-9/h4*1-6H,(H,11,12)
InChIKeyBAMYZRQQTLCGSK-UHFFFAOYSA-N
MW648.67 g/mol
LogP8.86
Rot. Bonds4

About 5-(4-fluorophenyl)-1H-pyrazole

5-(4-fluorophenyl)-1H-pyrazole (PubChem CID 139086849) has the molecular formula C36H28F4N8 and a molecular weight of 648.67 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1H-pyrazole
PubChem CID139086849
Molecular FormulaC36H28F4N8
Molecular Weight648.67 g/mol
Exact Mass648.24
IUPAC Name5-(4-fluorophenyl)-1H-pyrazole
SMILESFc1ccc(-c2ccn[nH]2)cc1.Fc1ccc(-c2ccn[nH]2)cc1.Fc1ccc(-c2ccn[nH]2)cc1.Fc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/4C9H7FN2/c4*10-8-3-1-7(2-4-8)9-5-6-11-12-9/h4*1-6H,(H,11,12)
InChIKeyBAMYZRQQTLCGSK-UHFFFAOYSA-N
XLogP8.86
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 58.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3,5-bis(1H-pyrazol-5-yl)phenyl]-1H-pyrazole
CID 5323624
tris(5-phenyl-1H-pyrazol-4-yl)borane
CID 53941433
1,1,2,2-Tetrakis(4-(1H-pyrazol-4-yl)phenyl)ethene
CID 156784078
iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)
CID 175810812
1,2,4,5-Tetrakis(pyrazolyl-methyl)benzene
CID 138404280
Dichlorotetrakis(3-phenylpyrazole-kappaN^2^)copper(II)
CID 139058848
1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
CID 139059623
CID 139065503
CID 139065503
CID 139065798
CID 139065798
cyclo-Tris(mu~2~-3-phenyl-1H-pyrazole)tricopper(I)
CID 139069871
Dibromidotetrakis(1H-indazole-kappaN^2^)copper(II)
CID 139074170
CID 139090023
CID 139090023

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1H-pyrazole?
The IUPAC name of 5-(4-fluorophenyl)-1H-pyrazole (CID 139086849) is 5-(4-fluorophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(4-fluorophenyl)-1H-pyrazole?
The canonical SMILES for 5-(4-fluorophenyl)-1H-pyrazole is Fc1ccc(-c2ccn[nH]2)cc1.Fc1ccc(-c2ccn[nH]2)cc1.Fc1ccc(-c2ccn[nH]2)cc1.Fc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1H-pyrazole?
The InChIKey is BAMYZRQQTLCGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H7FN2/c4*10-8-3-1-7(2-4-8)9-5-6-11-12-9/h4*1-6H,(H,11,12).
What are the key properties of 5-(4-fluorophenyl)-1H-pyrazole?
5-(4-fluorophenyl)-1H-pyrazole has a molecular weight of 648.67 g/mol, XLogP of 8.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1H-pyrazole is sourced from PubChem (CID 139086849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).