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

C30H29BF3IN6O2 — CID 162031609

IUPAC3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane
SMILESCI.Cn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C10H10BFN2O2.C10H9FN2.C9H7FN2.CH3I/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
InChIKeyYWCCEASTPGCYEB-UHFFFAOYSA-N
MW700.31 g/mol
LogP5.40
Rot. Bonds4

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

3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane (PubChem CID 162031609) has the molecular formula C30H29BF3IN6O2 and a molecular weight of 700.31 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.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane
PubChem CID162031609
Molecular FormulaC30H29BF3IN6O2
Molecular Weight700.31 g/mol
Exact Mass700.14
IUPAC Name3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane
SMILESCI.Cn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C10H10BFN2O2.C10H9FN2.C9H7FN2.CH3I/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
InChIKeyYWCCEASTPGCYEB-UHFFFAOYSA-N
XLogP5.40
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.31
LogP ≤ 55.40
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
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]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine
CID 51121137
1,1'',3,3''-tetramethyl-1H,1'H,1''H-4,3':5',4''-terpyrazole
CID 19588279
N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
CID 42289115
1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine
CID 42289775
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine
CID 42453824
N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(1-phenylpyrazol-4-yl)ethanamine
CID 45175329
1-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
CID 50950106
1'-(4-fluorobenzyl)-1,1'',3,3''-tetramethyl-1H,1'H,1''H-4,3':5',4''-terpyrazole
CID 19588213
1-[(2-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)pyrazole
CID 69986110

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?
The IUPAC name of 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane (CID 162031609) is 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane.
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?
The canonical SMILES for 3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane is 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?
The InChIKey is YWCCEASTPGCYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFN2O2.C10H9FN2.C9H7FN2.CH3I/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.
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?
3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane has a molecular weight of 700.31 g/mol, XLogP of 5.40, 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 is sourced from PubChem (CID 162031609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).