1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C29H41BBrClN6O5 — CID 158328210

IUPAC1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOCCBr.COCCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H13ClN4O.C12H21BN2O3.C3H7BrO/c1-20-5-4-19-9-11(8-17-19)10-6-13-12(16-7-10)2-3-14(15)18-13;1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5;1-5-3-2-4/h2-3,6-9H,4-5H2,1H3;8-9H,6-7H2,1-5H3;2-3H2,1H3
InChIKeyGPRFQGRBNONRRL-UHFFFAOYSA-N
MW679.85 g/mol
LogP4.65
Rot. Bonds10

About 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158328210) has the molecular formula C29H41BBrClN6O5 and a molecular weight of 679.85 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID158328210
Molecular FormulaC29H41BBrClN6O5
Molecular Weight679.85 g/mol
Exact Mass678.21
IUPAC Name1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOCCBr.COCCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H13ClN4O.C12H21BN2O3.C3H7BrO/c1-20-5-4-19-9-11(8-17-19)10-6-13-12(16-7-10)2-3-14(15)18-13;1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5;1-5-3-2-4/h2-3,6-9H,4-5H2,1H3;8-9H,6-7H2,1-5H3;2-3H2,1H3
InChIKeyGPRFQGRBNONRRL-UHFFFAOYSA-N
XLogP4.65
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-2,2-difluoropropyl]morpholine
CID 90289032
2-Chloro-7-[1-(2-fluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90289042
4-[3-[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-2-fluoropropyl]morpholine
CID 90289423
2-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridine
CID 150188317
4-[2-[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]morpholine
CID 90287792
4-[3-[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]propyl]morpholine
CID 90287821
2-Chloro-7-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90287857
4-[3-[4-(6-Chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine
CID 90288224
4-[3-[4-(6-Chloro-1,5-naphthyridin-3-yl)-3-methylpyrazol-1-yl]propyl]morpholine
CID 90288277
2-Chloro-7-[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90288353
2-Chloro-7-[1-[3-methoxy-2-(methoxymethyl)propyl]pyrazol-4-yl]-1,5-naphthyridine
CID 90288459
2-Chloro-7-[3-propyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90288465

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158328210) is 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is COCCBr.COCCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is GPRFQGRBNONRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O.C12H21BN2O3.C3H7BrO/c1-20-5-4-19-9-11(8-17-19)10-6-13-12(16-7-10)2-3-14(15)18-13;1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5;1-5-3-2-4/h2-3,6-9H,4-5H2,1H3;8-9H,6-7H2,1-5H3;2-3H2,1H3.
What are the key properties of 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 679.85 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158328210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).