4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one

C37H49B2ClN8O6 — CID 157337028

IUPAC4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
SMILESCC(=O)CCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.CC(=O)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C15H13ClN4O.C13H21BN2O3.C9H15BN2O2/c1-10(21)4-5-20-9-12(8-18-20)11-6-14-13(17-7-11)2-3-15(16)19-14;1-10(17)6-7-16-9-11(8-15-16)14-18-12(2,3)13(4,5)19-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-3,6-9H,4-5H2,1H3;8-9H,6-7H2,1-5H3;5-6H,1-4H3,(H,11,12)
InChIKeyBFYJDNGHQFPKOU-UHFFFAOYSA-N
MW758.93 g/mol
LogP5.00
Rot. Bonds9

About 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one

4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one (PubChem CID 157337028) has the molecular formula C37H49B2ClN8O6 and a molecular weight of 758.93 g/mol. Its IUPAC name is 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
PubChem CID157337028
Molecular FormulaC37H49B2ClN8O6
Molecular Weight758.93 g/mol
Exact Mass758.36
IUPAC Name4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
SMILESCC(=O)CCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.CC(=O)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C15H13ClN4O.C13H21BN2O3.C9H15BN2O2/c1-10(21)4-5-20-9-12(8-18-20)11-6-14-13(17-7-11)2-3-15(16)19-14;1-10(17)6-7-16-9-11(8-15-16)14-18-12(2,3)13(4,5)19-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-3,6-9H,4-5H2,1H3;8-9H,6-7H2,1-5H3;5-6H,1-4H3,(H,11,12)
InChIKeyBFYJDNGHQFPKOU-UHFFFAOYSA-N
XLogP5.00
TPSA161.16 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one with MolForge

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Related Compounds

7-[1-(2-Bromoethyl)pyrazol-4-yl]-2-chloro-1,5-naphthyridine;1-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157598074
2-Chloro-7-(3-ethyl-1-methylpyrazol-4-yl)-1,5-naphthyridine;3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158076345
7-bromo-2-chloro-1,5-naphthyridine;1-bromo-3-chloropropane;2-chloro-7-[1-(3-piperidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;1-(3-chloropropyl)piperidine;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperidine
CID 158200245
8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 159293110
6-Chloro-1,2,3,4-tetrahydro-1,5-naphthyridine;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydro-1,5-naphthyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160376780
7-bromo-2-chloro-1,5-naphthyridine;1-bromo-3-chloropropane;3-chloro-N,N-diethylpropan-1-amine;3-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-N,N-diethylpropan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;N-ethylethanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 160656250
2-chloro-7-[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;3-methyl-1-(3-pyrrolidin-1-ylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;5-methyl-1-(3-pyrrolidin-1-ylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 161342767

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one?
The IUPAC name of 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one (CID 157337028) is 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one.
What is the SMILES notation for 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one?
The canonical SMILES for 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one is CC(=O)CCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.CC(=O)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.
What is the InChIKey of 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one?
The InChIKey is BFYJDNGHQFPKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O.C13H21BN2O3.C9H15BN2O2/c1-10(21)4-5-20-9-12(8-18-20)11-6-14-13(17-7-11)2-3-15(16)19-14;1-10(17)6-7-16-9-11(8-15-16)14-18-12(2,3)13(4,5)19-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-3,6-9H,4-5H2,1H3;8-9H,6-7H2,1-5H3;5-6H,1-4H3,(H,11,12).
What are the key properties of 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one?
4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one has a molecular weight of 758.93 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one is sourced from PubChem (CID 157337028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).