trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide

C8H13BF3N2O- — CID 165170534

IUPACtrifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide
SMILESCOCCCn1nc(C)cc1[B-](F)(F)F
InChIInChI=1S/C8H13BF3N2O/c1-7-6-8(9(10,11)12)14(13-7)4-3-5-15-2/h6H,3-5H2,1-2H3/q-1
InChIKeySTOKOHNCRHIDBV-UHFFFAOYSA-N
MW221.01 g/mol
LogP1.28
Rot. Bonds5

About trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide

trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide (PubChem CID 165170534) has the molecular formula C8H13BF3N2O- and a molecular weight of 221.01 g/mol. Its IUPAC name is trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide
PubChem CID165170534
Molecular FormulaC8H13BF3N2O-
Molecular Weight221.01 g/mol
Exact Mass221.11
IUPAC Nametrifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide
SMILESCOCCCn1nc(C)cc1[B-](F)(F)F
InChIInChI=1S/C8H13BF3N2O/c1-7-6-8(9(10,11)12)14(13-7)4-3-5-15-2/h6H,3-5H2,1-2H3/q-1
InChIKeySTOKOHNCRHIDBV-UHFFFAOYSA-N
XLogP1.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.01
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-2-(2-methoxyethyl)-6-methylpyridazin-3-one
CID 82442975
3,5-dibromo-1-(3-methoxypropyl)pyrazole
CID 114692681
2-(2-methoxyethyl)-6-methyl-3-oxopyridazine-4-carbonyl chloride
CID 82443028
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
2-(2-methoxyethyl)-5-methylpyrazole-3-carbaldehyde
CID 91803752
5-methyl-2-(3-phenoxypropyl)pyrazol-3-amine
CID 63266275
4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 79785419
2-[2-(2-methoxyethyl)-6-methyl-3-oxopyridazin-4-yl]acetyl chloride
CID 82443029
2-[2-(2-methoxyethyl)-6-methyl-3-oxopyridazin-4-yl]acetonitrile
CID 82442992
3-butyl-1-(3-methoxypropyl)pyrazol-5-amine
CID 174636932
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(2-methoxyethoxy)acetamide
CID 103601796
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(2-methoxyethylamino)acetamide
CID 115574280

Frequently Asked Questions

What is the IUPAC name of trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide?
The IUPAC name of trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide (CID 165170534) is trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide.
What is the SMILES notation for trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide?
The canonical SMILES for trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide is COCCCn1nc(C)cc1[B-](F)(F)F.
What is the InChIKey of trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide?
The InChIKey is STOKOHNCRHIDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BF3N2O/c1-7-6-8(9(10,11)12)14(13-7)4-3-5-15-2/h6H,3-5H2,1-2H3/q-1.
What are the key properties of trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide?
trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide has a molecular weight of 221.01 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[1-(3-methoxypropyl)-3-methylpyrazol-5-yl]boranuide is sourced from PubChem (CID 165170534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).