(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

C31H28BBr2Cl2N7O6 — CID 157293558

IUPAC(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCc1nc(Cl)cc2c1c(C(=O)OC)nn2-c1cccc(Br)c1.CNc1nc(Cl)cc2[nH]nc(C(=O)OC)c12.OB(O)c1cccc(Br)c1
InChIInChI=1S/C16H13BrClN3O2.C9H9ClN4O2.C6H6BBrO2/c1-3-11-14-12(8-13(18)19-11)21(20-15(14)16(22)23-2)10-6-4-5-9(17)7-10;1-11-8-6-4(3-5(10)12-8)13-14-7(6)9(15)16-2;8-6-3-1-2-5(4-6)7(9)10/h4-8H,3H2,1-2H3;3H,1-2H3,(H,11,12)(H,13,14);1-4,9-10H
InChIKeyBBBRJQOYWPXLBS-UHFFFAOYSA-N
MW836.13 g/mol
LogP5.75
Rot. Bonds6

About (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 157293558) has the molecular formula C31H28BBr2Cl2N7O6 and a molecular weight of 836.13 g/mol. Its IUPAC name is (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID157293558
Molecular FormulaC31H28BBr2Cl2N7O6
Molecular Weight836.13 g/mol
Exact Mass832.99
IUPAC Name(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCc1nc(Cl)cc2c1c(C(=O)OC)nn2-c1cccc(Br)c1.CNc1nc(Cl)cc2[nH]nc(C(=O)OC)c12.OB(O)c1cccc(Br)c1
InChIInChI=1S/C16H13BrClN3O2.C9H9ClN4O2.C6H6BBrO2/c1-3-11-14-12(8-13(18)19-11)21(20-15(14)16(22)23-2)10-6-4-5-9(17)7-10;1-11-8-6-4(3-5(10)12-8)13-14-7(6)9(15)16-2;8-6-3-1-2-5(4-6)7(9)10/h4-8H,3H2,1-2H3;3H,1-2H3,(H,11,12)(H,13,14);1-4,9-10H
InChIKeyBBBRJQOYWPXLBS-UHFFFAOYSA-N
XLogP5.75
TPSA177.37 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.13
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 157293558) is (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCc1nc(Cl)cc2c1c(C(=O)OC)nn2-c1cccc(Br)c1.CNc1nc(Cl)cc2[nH]nc(C(=O)OC)c12.OB(O)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is BBBRJQOYWPXLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O2.C9H9ClN4O2.C6H6BBrO2/c1-3-11-14-12(8-13(18)19-11)21(20-15(14)16(22)23-2)10-6-4-5-9(17)7-10;1-11-8-6-4(3-5(10)12-8)13-14-7(6)9(15)16-2;8-6-3-1-2-5(4-6)7(9)10/h4-8H,3H2,1-2H3;3H,1-2H3,(H,11,12)(H,13,14);1-4,9-10H.
What are the key properties of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 836.13 g/mol, XLogP of 5.75, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-chloro-4-ethylpyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-4-(methylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 157293558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).