(3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate

C30H33BBr2N4O8 — CID 158870212

IUPAC(3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCOC2.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCOC2.OB(O)c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O3.C9H12N2O3.C6H6BBrO2/c1-2-21-15(19)14-12-6-7-20-9-13(12)18(17-14)11-5-3-4-10(16)8-11;1-2-14-9(12)8-6-3-4-13-5-7(6)10-11-8;8-6-3-1-2-5(4-6)7(9)10/h3-5,8H,2,6-7,9H2,1H3;2-5H2,1H3,(H,10,11);1-4,9-10H
InChIKeyJBTBLYXSRLLNTF-UHFFFAOYSA-N
MW748.23 g/mol
LogP3.67
Rot. Bonds6

About (3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate

(3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate (PubChem CID 158870212) has the molecular formula C30H33BBr2N4O8 and a molecular weight of 748.23 g/mol. Its IUPAC name is (3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate
PubChem CID158870212
Molecular FormulaC30H33BBr2N4O8
Molecular Weight748.23 g/mol
Exact Mass746.08
IUPAC Name(3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCOC2.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCOC2.OB(O)c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O3.C9H12N2O3.C6H6BBrO2/c1-2-21-15(19)14-12-6-7-20-9-13(12)18(17-14)11-5-3-4-10(16)8-11;1-2-14-9(12)8-6-3-4-13-5-7(6)10-11-8;8-6-3-1-2-5(4-6)7(9)10/h3-5,8H,2,6-7,9H2,1H3;2-5H2,1H3,(H,10,11);1-4,9-10H
InChIKeyJBTBLYXSRLLNTF-UHFFFAOYSA-N
XLogP3.67
TPSA158.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.23
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate?
The IUPAC name of (3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate (CID 158870212) is (3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate.
What is the SMILES notation for (3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate?
The canonical SMILES for (3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1CCOC2.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCOC2.OB(O)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate?
The InChIKey is JBTBLYXSRLLNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3.C9H12N2O3.C6H6BBrO2/c1-2-21-15(19)14-12-6-7-20-9-13(12)18(17-14)11-5-3-4-10(16)8-11;1-2-14-9(12)8-6-3-4-13-5-7(6)10-11-8;8-6-3-1-2-5(4-6)7(9)10/h3-5,8H,2,6-7,9H2,1H3;2-5H2,1H3,(H,10,11);1-4,9-10H.
What are the key properties of (3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate?
(3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate has a molecular weight of 748.23 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)boronic acid;ethyl 1-(3-bromophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxylate;ethyl 1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylate is sourced from PubChem (CID 158870212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).