1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole

C20H29BN2O4 — CID 114273974

IUPAC1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole
SMILESCCCOc1cnn(Cc2cc(OC)ccc2B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H29BN2O4/c1-7-10-25-17-12-22-23(14-17)13-15-11-16(24-6)8-9-18(15)21-26-19(2,3)20(4,5)27-21/h8-9,11-12,14H,7,10,13H2,1-6H3
InChIKeyJUPVZECNFYCTOU-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.03
Rot. Bonds7

About 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole

1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole (PubChem CID 114273974) has the molecular formula C20H29BN2O4 and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole.

Molecular Properties

Compound Name1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole
PubChem CID114273974
Molecular FormulaC20H29BN2O4
Molecular Weight372.27 g/mol
Exact Mass372.22
IUPAC Name1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole
SMILESCCCOc1cnn(Cc2cc(OC)ccc2B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H29BN2O4/c1-7-10-25-17-12-22-23(14-17)13-15-11-16(24-6)8-9-18(15)21-26-19(2,3)20(4,5)27-21/h8-9,11-12,14H,7,10,13H2,1-6H3
InChIKeyJUPVZECNFYCTOU-UHFFFAOYSA-N
XLogP3.03
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302
[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium
CID 102102929
3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline
CID 114273765
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
CID 113249561
4-propoxy-1-propylpyrazole
CID 116805185
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158403225
1-[(2-bromo-5-methoxyphenyl)methyl]-4-chloropyrazole
CID 65326515
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
[4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid
CID 65327445
1-[(4-ethylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 166001467
ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142412838

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole?
The IUPAC name of 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole (CID 114273974) is 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole.
What is the SMILES notation for 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole?
The canonical SMILES for 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole is CCCOc1cnn(Cc2cc(OC)ccc2B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole?
The InChIKey is JUPVZECNFYCTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN2O4/c1-7-10-25-17-12-22-23(14-17)13-15-11-16(24-6)8-9-18(15)21-26-19(2,3)20(4,5)27-21/h8-9,11-12,14H,7,10,13H2,1-6H3.
What are the key properties of 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole?
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole has a molecular weight of 372.27 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole is sourced from PubChem (CID 114273974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).