[1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid

C8H16BN3O2 — CID 11446919

IUPAC[1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid
SMILESCN(C)CCCn1cc(B(O)O)cn1
InChIInChI=1S/C8H16BN3O2/c1-11(2)4-3-5-12-7-8(6-10-12)9(13)14/h6-7,13-14H,3-5H2,1-2H3
InChIKeyCDKKTXCWESMYDO-UHFFFAOYSA-N
MW197.05 g/mol
LogP-1.49
Rot. Bonds5

About [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid

[1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid (PubChem CID 11446919) has the molecular formula C8H16BN3O2 and a molecular weight of 197.05 g/mol. Its IUPAC name is [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid
PubChem CID11446919
Molecular FormulaC8H16BN3O2
Molecular Weight197.05 g/mol
Exact Mass197.13
IUPAC Name[1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid
SMILESCN(C)CCCn1cc(B(O)O)cn1
InChIInChI=1S/C8H16BN3O2/c1-11(2)4-3-5-12-7-8(6-10-12)9(13)14/h6-7,13-14H,3-5H2,1-2H3
InChIKeyCDKKTXCWESMYDO-UHFFFAOYSA-N
XLogP-1.49
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.05
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid
CID 131631773
ethyl 1-[3-(dimethylamino)propyl]pyrazole-4-carboxylate
CID 114525727
(2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid
CID 177246802
[1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid
CID 143747635
N,N-dimethyl-3-[4-[1-(propylamino)ethyl]pyrazol-1-yl]propan-1-amine
CID 114265888
methyl-(1-propylpyrazol-4-yl)borinic acid
CID 123588068
N',N'-dimethyl-N-[2-(4-methylpyrazol-1-yl)ethyl]propane-1,3-diamine
CID 62565065
(1-methylpyrazol-4-yl)boronic acid;hydrochloride
CID 45158882
[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid
CID 131319428
[1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid
CID 164649999
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334251
[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]boronic acid
CID 164651772

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid?
The IUPAC name of [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid (CID 11446919) is [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid is CN(C)CCCn1cc(B(O)O)cn1.
What is the InChIKey of [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid?
The InChIKey is CDKKTXCWESMYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BN3O2/c1-11(2)4-3-5-12-7-8(6-10-12)9(13)14/h6-7,13-14H,3-5H2,1-2H3.
What are the key properties of [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid?
[1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid has a molecular weight of 197.05 g/mol, XLogP of -1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 11446919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).