(5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid

C16H19BN2O3 — CID 170590405

IUPAC(5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid
SMILESCC#CCCn1nc(C)c(OCc2ccccc2)c1B(O)O
InChIInChI=1S/C16H19BN2O3/c1-3-4-8-11-19-16(17(20)21)15(13(2)18-19)22-12-14-9-6-5-7-10-14/h5-7,9-10,20-21H,8,11-12H2,1-2H3
InChIKeyKZRMSZGREGWZTR-UHFFFAOYSA-N
MW298.15 g/mol
LogP0.86
Rot. Bonds6

About (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid

(5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid (PubChem CID 170590405) has the molecular formula C16H19BN2O3 and a molecular weight of 298.15 g/mol. Its IUPAC name is (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid.

Molecular Properties

Compound Name(5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid
PubChem CID170590405
Molecular FormulaC16H19BN2O3
Molecular Weight298.15 g/mol
Exact Mass298.15
IUPAC Name(5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid
SMILESCC#CCCn1nc(C)c(OCc2ccccc2)c1B(O)O
InChIInChI=1S/C16H19BN2O3/c1-3-4-8-11-19-16(17(20)21)15(13(2)18-19)22-12-14-9-6-5-7-10-14/h5-7,9-10,20-21H,8,11-12H2,1-2H3
InChIKeyKZRMSZGREGWZTR-UHFFFAOYSA-N
XLogP0.86
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide
CID 170354562
(1-phenylmethoxynaphthalen-2-yl)boronic acid
CID 10755032
(3,5-dimethyl-1-pent-3-ynylpyrazol-4-yl)methanamine
CID 104811561
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-4-phenylmethoxypyrazole-5-carbohydrazide
CID 177070458
2-methyl-1-pent-3-ynyl-4-phenylmethoxybenzene
CID 83937148
[3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid
CID 132839010
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353
3-(1-ethyl-3-methyl-4-phenylmethoxypyrazol-5-yl)-1-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazole
CID 175266706
2-phenylmethoxybenzene-1,3-diol
CID 15652625
(3-methyl-2-phenylmethoxyphenyl)-phenylmethanol
CID 171366218
1-(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)ethanol
CID 15619962
[4-(hydroxymethyl)-6-methyl-5-phenylmethoxy-3-pyridinyl]methanol
CID 820399

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid?
The IUPAC name of (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid (CID 170590405) is (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid.
What is the SMILES notation for (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid?
The canonical SMILES for (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid is CC#CCCn1nc(C)c(OCc2ccccc2)c1B(O)O.
What is the InChIKey of (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid?
The InChIKey is KZRMSZGREGWZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O3/c1-3-4-8-11-19-16(17(20)21)15(13(2)18-19)22-12-14-9-6-5-7-10-14/h5-7,9-10,20-21H,8,11-12H2,1-2H3.
What are the key properties of (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid?
(5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid has a molecular weight of 298.15 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pent-3-ynyl-4-phenylmethoxypyrazol-3-yl)boronic acid is sourced from PubChem (CID 170590405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).