methyl-(1-propylpyrazol-4-yl)borinic acid

C7H13BN2O — CID 123588068

IUPACmethyl-(1-propylpyrazol-4-yl)borinic acid
SMILESCCCn1cc(B(C)O)cn1
InChIInChI=1S/C7H13BN2O/c1-3-4-10-6-7(5-9-10)8(2)11/h5-6,11H,3-4H2,1-2H3
InChIKeyBSGQNNMNSHNCDU-UHFFFAOYSA-N
MW152.01 g/mol
LogP0.11
Rot. Bonds3

About methyl-(1-propylpyrazol-4-yl)borinic acid

methyl-(1-propylpyrazol-4-yl)borinic acid (PubChem CID 123588068) has the molecular formula C7H13BN2O and a molecular weight of 152.01 g/mol. Its IUPAC name is methyl-(1-propylpyrazol-4-yl)borinic acid.

Molecular Properties

Compound Namemethyl-(1-propylpyrazol-4-yl)borinic acid
PubChem CID123588068
Molecular FormulaC7H13BN2O
Molecular Weight152.01 g/mol
Exact Mass152.11
IUPAC Namemethyl-(1-propylpyrazol-4-yl)borinic acid
SMILESCCCn1cc(B(C)O)cn1
InChIInChI=1S/C7H13BN2O/c1-3-4-10-6-7(5-9-10)8(2)11/h5-6,11H,3-4H2,1-2H3
InChIKeyBSGQNNMNSHNCDU-UHFFFAOYSA-N
XLogP0.11
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.01
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;4-propan-2-yl-1-propylpyrazole
CID 164911743
[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid
CID 131631773
[1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid
CID 11446919
(1-propylpyrazol-4-yl)methanethiol
CID 103573669
2-amino-3-methyl-1-(1-propylpyrazol-4-yl)butan-1-ol
CID 103572279
2-ethyl-1-(1-propylpyrazol-4-yl)butan-1-ol
CID 63895086
4-nitroso-1-propylpyrazole
CID 145426566
4-butan-2-yl-1-propylpyrazole
CID 130194925
6-(1-propylpyrazol-4-yl)oxyhexan-1-ol
CID 107705463
1-propyl-4-(1H-pyrazol-4-yl)pyrazole
CID 131201406
N-tert-butyl-N-(1-propylpyrazol-4-yl)hydroxylamine
CID 139137715
4-propoxy-1-propylpyrazole
CID 116805185

Frequently Asked Questions

What is the IUPAC name of methyl-(1-propylpyrazol-4-yl)borinic acid?
The IUPAC name of methyl-(1-propylpyrazol-4-yl)borinic acid (CID 123588068) is methyl-(1-propylpyrazol-4-yl)borinic acid.
What is the SMILES notation for methyl-(1-propylpyrazol-4-yl)borinic acid?
The canonical SMILES for methyl-(1-propylpyrazol-4-yl)borinic acid is CCCn1cc(B(C)O)cn1.
What is the InChIKey of methyl-(1-propylpyrazol-4-yl)borinic acid?
The InChIKey is BSGQNNMNSHNCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BN2O/c1-3-4-10-6-7(5-9-10)8(2)11/h5-6,11H,3-4H2,1-2H3.
What are the key properties of methyl-(1-propylpyrazol-4-yl)borinic acid?
methyl-(1-propylpyrazol-4-yl)borinic acid has a molecular weight of 152.01 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(1-propylpyrazol-4-yl)borinic acid is sourced from PubChem (CID 123588068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).