2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C41H60BClN6O10S — CID 158759729

IUPAC2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CCOCC3)c2)OC1(C)C.CS(=O)(=O)OC1CCOCC1.Clc1ccc2ncc(-c3cnn(C4CCOCC4)c3)cc2n1.OC1CCOCC1
InChIInChI=1S/C16H15ClN4O.C14H23BN2O3.C6H12O4S.C5H10O2/c17-16-2-1-14-15(20-16)7-11(8-18-14)12-9-19-21(10-12)13-3-5-22-6-4-13;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12;1-11(7,8)10-6-2-4-9-5-3-6;6-5-1-3-7-4-2-5/h1-2,7-10,13H,3-6H2;9-10,12H,5-8H2,1-4H3;6H,2-5H2,1H3;5-6H,1-4H2
InChIKeyIOMXTQITPLWIRI-UHFFFAOYSA-N
MW875.29 g/mol
LogP5.33
Rot. Bonds6

About 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158759729) has the molecular formula C41H60BClN6O10S and a molecular weight of 875.29 g/mol. Its IUPAC name is 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID158759729
Molecular FormulaC41H60BClN6O10S
Molecular Weight875.29 g/mol
Exact Mass874.39
IUPAC Name2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CCOCC3)c2)OC1(C)C.CS(=O)(=O)OC1CCOCC1.Clc1ccc2ncc(-c3cnn(C4CCOCC4)c3)cc2n1.OC1CCOCC1
InChIInChI=1S/C16H15ClN4O.C14H23BN2O3.C6H12O4S.C5H10O2/c17-16-2-1-14-15(20-16)7-11(8-18-14)12-9-19-21(10-12)13-3-5-22-6-4-13;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12;1-11(7,8)10-6-2-4-9-5-3-6;6-5-1-3-7-4-2-5/h1-2,7-10,13H,3-6H2;9-10,12H,5-8H2,1-4H3;6H,2-5H2,1H3;5-6H,1-4H2
InChIKeyIOMXTQITPLWIRI-UHFFFAOYSA-N
XLogP5.33
TPSA180.40 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.29
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

[6-[[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]-2-pyridinyl]methanol;[6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate;[6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-pyridinyl]methanol
CID 157704435
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
2-Chloro-7-[1-[(6-methyl-2-pyridinyl)methyl]pyrazol-4-yl]-1,5-naphthyridine;(6-methyl-2-pyridinyl)methyl methanesulfonate;2-methyl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 158405161
Tert-butyl-[3-(4-fluoropiperidin-1-yl)propoxy]-dimethylsilane;2-chloro-7-[1-[3-(4-fluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;3-(4-fluoropiperidin-1-yl)propan-1-ol;3-(4-fluoropiperidin-1-yl)propyl methanesulfonate;4-fluoro-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperidine
CID 158463516
2-Chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159607503
7-Bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159741505
2-Chloro-7-[1-[(4-methoxycyclohexyl)methyl]pyrazol-4-yl]-1,5-naphthyridine;4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]cyclohexan-1-ol
CID 160381443
4-[3-[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]propyl]-3-methylmorpholine;3-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]morpholine
CID 160819198
1-Chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160927923
2-Chloro-7-[1-(cyclobutylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclobutylmethanol;cyclobutylmethyl methanesulfonate
CID 161523550
7-Bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;methane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161740670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158759729) is 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C3CCOCC3)c2)OC1(C)C.CS(=O)(=O)OC1CCOCC1.Clc1ccc2ncc(-c3cnn(C4CCOCC4)c3)cc2n1.OC1CCOCC1.
What is the InChIKey of 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is IOMXTQITPLWIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O.C14H23BN2O3.C6H12O4S.C5H10O2/c17-16-2-1-14-15(20-16)7-11(8-18-14)12-9-19-21(10-12)13-3-5-22-6-4-13;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12;1-11(7,8)10-6-2-4-9-5-3-6;6-5-1-3-7-4-2-5/h1-2,7-10,13H,3-6H2;9-10,12H,5-8H2,1-4H3;6H,2-5H2,1H3;5-6H,1-4H2.
What are the key properties of 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 875.29 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158759729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).