3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole

C16H21BN2O4 — CID 150291103

IUPAC3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole
SMILESCCCOc1cc(-n2ccc(C3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C16H21BN2O4/c1-3-8-22-16-9-13(4-5-15(16)21-2)19-7-6-14(18-19)12-10-17(20)23-11-12/h4-7,9,12,20H,3,8,10-11H2,1-2H3
InChIKeyGHPKSQCKGHRBGJ-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.26
Rot. Bonds6

About 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole

3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole (PubChem CID 150291103) has the molecular formula C16H21BN2O4 and a molecular weight of 316.17 g/mol. Its IUPAC name is 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole.

Molecular Properties

Compound Name3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole
PubChem CID150291103
Molecular FormulaC16H21BN2O4
Molecular Weight316.17 g/mol
Exact Mass316.16
IUPAC Name3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole
SMILESCCCOc1cc(-n2ccc(C3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C16H21BN2O4/c1-3-8-22-16-9-13(4-5-15(16)21-2)19-7-6-14(18-19)12-10-17(20)23-11-12/h4-7,9,12,20H,3,8,10-11H2,1-2H3
InChIKeyGHPKSQCKGHRBGJ-UHFFFAOYSA-N
XLogP2.26
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole?
The IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole (CID 150291103) is 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole.
What is the SMILES notation for 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole?
The canonical SMILES for 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole is CCCOc1cc(-n2ccc(C3COB(O)C3)n2)ccc1OC.
What is the InChIKey of 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole?
The InChIKey is GHPKSQCKGHRBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O4/c1-3-8-22-16-9-13(4-5-15(16)21-2)19-7-6-14(18-19)12-10-17(20)23-11-12/h4-7,9,12,20H,3,8,10-11H2,1-2H3.
What are the key properties of 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole?
3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole has a molecular weight of 316.17 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole is sourced from PubChem (CID 150291103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).