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

C31H33BF3IN6O2 — CID 159600559

IUPAC3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane;methane
SMILESC.CI.Cn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C10H10BFN2O2.C10H9FN2.C9H7FN2.CH3I.CH4/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;1-2;/h2-6,15-16H,1H3;2-7H,1H3;1-6H,(H,11,12);1H3;1H4
InChIKeyMLKQGHZNPGOKGN-UHFFFAOYSA-N
MW716.36 g/mol
LogP6.04
Rot. Bonds4

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

3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane;methane (PubChem CID 159600559) has the molecular formula C31H33BF3IN6O2 and a molecular weight of 716.36 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;iodomethane;methane.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane;methane
PubChem CID159600559
Molecular FormulaC31H33BF3IN6O2
Molecular Weight716.36 g/mol
Exact Mass716.18
IUPAC Name3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane;methane
SMILESC.CI.Cn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C10H10BFN2O2.C10H9FN2.C9H7FN2.CH3I.CH4/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;1-2;/h2-6,15-16H,1H3;2-7H,1H3;1-6H,(H,11,12);1H3;1H4
InChIKeyMLKQGHZNPGOKGN-UHFFFAOYSA-N
XLogP6.04
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.36
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylethanamine
CID 16190250
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]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine
CID 51121137
N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
CID 42289115
1-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
CID 50950106
4-[3-(4-fluorophenyl)-5-(3-pyrazol-1-ylpropyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine
CID 71021987
3-[3-(difluoromethyl)-4-fluorophenyl]-1-[[3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1H-pyrazol-5-yl]methyl]pyrazole
CID 118864143
4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline
CID 167146962
1-(1-ethylpyrazol-3-yl)-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]methanamine
CID 19627697
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanamine
CID 19627699
N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanamine
CID 19627701
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanamine
CID 19627702

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;iodomethane;methane?
The IUPAC name of 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane;methane (CID 159600559) is 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane;methane.
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;iodomethane;methane?
The canonical SMILES for 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane;methane is C.CI.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;iodomethane;methane?
The InChIKey is MLKQGHZNPGOKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFN2O2.C10H9FN2.C9H7FN2.CH3I.CH4/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;1-2;/h2-6,15-16H,1H3;2-7H,1H3;1-6H,(H,11,12);1H3;1H4.
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;iodomethane;methane?
3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane;methane has a molecular weight of 716.36 g/mol, XLogP of 6.04, 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;iodomethane;methane is sourced from PubChem (CID 159600559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).