3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole

C29H26BF3N6O2 — CID 159555401

IUPAC3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole
SMILESCn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C10H10BFN2O2.C10H9FN2.C9H7FN2/c1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12;1-13-7-6-10(12-13)8-4-2-3-5-9(8)11;10-8-4-2-1-3-7(8)9-5-6-11-12-9/h2-6,15-16H,1H3;2-7H,1H3;1-6H,(H,11,12)
InChIKeyMFXRAZFYOSDSEF-UHFFFAOYSA-N
MW558.37 g/mol
LogP4.35
Rot. Bonds4

About 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole

3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole (PubChem CID 159555401) has the molecular formula C29H26BF3N6O2 and a molecular weight of 558.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole
PubChem CID159555401
Molecular FormulaC29H26BF3N6O2
Molecular Weight558.37 g/mol
Exact Mass558.22
IUPAC Name3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole
SMILESCn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C10H10BFN2O2.C10H9FN2.C9H7FN2/c1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12;1-13-7-6-10(12-13)8-4-2-3-5-9(8)11;10-8-4-2-1-3-7(8)9-5-6-11-12-9/h2-6,15-16H,1H3;2-7H,1H3;1-6H,(H,11,12)
InChIKeyMFXRAZFYOSDSEF-UHFFFAOYSA-N
XLogP4.35
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.37
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10155727, Example 41
CID 118864287
US10155727, Example 40
CID 118864296
US10155727, Example 46
CID 118864329
US10155727, Example 36
CID 118864411
US10155727, Example 89
CID 118864471
US10155727, Example 43
CID 118864473
US10155727, Example 90
CID 130466755
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylethanamine
CID 16190250
US10155727, Example 103
CID 137796703
N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylethanamine
CID 16191404
3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 46990689
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 53535139

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole?
The IUPAC name of 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole (CID 159555401) is 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole.
What is the SMILES notation for 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole?
The canonical SMILES for 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole is Cn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1.
What is the InChIKey of 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole?
The InChIKey is MFXRAZFYOSDSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFN2O2.C10H9FN2.C9H7FN2/c1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12;1-13-7-6-10(12-13)8-4-2-3-5-9(8)11;10-8-4-2-1-3-7(8)9-5-6-11-12-9/h2-6,15-16H,1H3;2-7H,1H3;1-6H,(H,11,12).
What are the key properties of 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole?
3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole has a molecular weight of 558.37 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole is sourced from PubChem (CID 159555401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).